PubChemLite - Sc-51322 (C22H20ClN3O4S)

Structural Information

Molecular Formula

SMILES

C1C2=CC=CC=C2OC3=C(N1C(=O)NNC(=O)CCSCC4=CC=CO4)C=C(C=C3)Cl

InChI

InChI=1S/C22H20ClN3O4S/c23-16-7-8-20-18(12-16)26(13-15-4-1-2-6-19(15)30-20)22(28)25-24-21(27)9-11-31-14-17-5-3-10-29-17/h1-8,10,12H,9,11,13-14H2,(H,24,27)(H,25,28)

InChIKey

CQBVTZDISUKDSX-UHFFFAOYSA-N

Compound name

3-chloro-N'-[3-(furan-2-ylmethylsulfanyl)propanoyl]-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide

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]+	458.09358	208.4
[M+Na]+	480.07552	214.4
[M-H]-	456.07902	217.5
[M+NH4]+	475.12012	217.3
[M+K]+	496.04946	215.5
[M+H-H2O]+	440.08356	201.2
[M+HCOO]-	502.08450	217.9
[M+CH3COO]-	516.10015	216.4
[M+Na-2H]-	478.06097	210.0
[M]+	457.08575	212.6
[M]-	457.08685	212.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

458.09358

208.4

[M+Na]+

480.07552

214.4

[M-H]-

456.07902

217.5

[M+NH4]+

475.12012

217.3

[M+K]+

496.04946

215.5

[M+H-H2O]+

440.08356

201.2

[M+HCOO]-

502.08450

217.9

[M+CH3COO]-

516.10015

216.4

[M+Na-2H]-

478.06097

210.0

[M]+

457.08575

212.6

[M]-

457.08685

212.6

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

Sc-51322

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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