PubChemLite - (1r)-2-[(cyanomethyl)amino]-1-({[2-(difluoromethoxy)benzyl]sulfonyl}methyl)-2-oxoethyl morpholine-4-carboxylate (C18H21F2N3O7S)

Structural Information

Molecular Formula

SMILES

C1COCCN1C(=O)O[C@@H](CS(=O)(=O)CC2=CC=CC=C2OC(F)F)C(=O)NCC#N

InChI

InChI=1S/C18H21F2N3O7S/c19-17(20)29-14-4-2-1-3-13(14)11-31(26,27)12-15(16(24)22-6-5-21)30-18(25)23-7-9-28-10-8-23/h1-4,15,17H,6-12H2,(H,22,24)/t15-/m0/s1

InChIKey

YKWHKILAGONYKL-HNNXBMFYSA-N

Compound name

[(2R)-1-(cyanomethylamino)-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1-oxopropan-2-yl] morpholine-4-carboxylate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	462.11412	201.3
[M+Na]+	484.09606	204.5
[M-H]-	460.09956	201.8
[M+NH4]+	479.14066	204.9
[M+K]+	500.07000	203.7
[M+H-H2O]+	444.10410	184.2
[M+HCOO]-	506.10504	205.9
[M+CH3COO]-	520.12069	235.3
[M+Na-2H]-	482.08151	199.4
[M]+	461.10629	196.6
[M]-	461.10739	196.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

462.11412

201.3

[M+Na]+

484.09606

204.5

[M-H]-

460.09956

201.8

[M+NH4]+

479.14066

204.9

[M+K]+

500.07000

203.7

[M+H-H2O]+

444.10410

184.2

[M+HCOO]-

506.10504

205.9

[M+CH3COO]-

520.12069

235.3

[M+Na-2H]-

482.08151

199.4

[M]+

461.10629

196.6

[M]-

461.10739

196.6

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

(1r)-2-[(cyanomethyl)amino]-1-({[2-(difluoromethoxy)benzyl]sulfonyl}methyl)-2-oxoethyl morpholine-4-carboxylate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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