PubChemLite - 2376081-54-6 (C25H32FN5O3S)

Structural Information

Molecular Formula

SMILES

CC(C)CS(=O)(=O)N(CC1=CC=C(C=C1)F)C2=CC(=C(C=C2)N3CCN(CC3)C(=O)N(C)C)C#N

InChI

InChI=1S/C25H32FN5O3S/c1-19(2)18-35(33,34)31(17-20-5-7-22(26)8-6-20)23-9-10-24(21(15-23)16-27)29-11-13-30(14-12-29)25(32)28(3)4/h5-10,15,19H,11-14,17-18H2,1-4H3

InChIKey

NFGMCRRSJTXQNP-UHFFFAOYSA-N

Compound name

4-[2-cyano-4-[(4-fluorophenyl)methyl-(2-methylpropylsulfonyl)amino]phenyl]-N,N-dimethylpiperazine-1-carboxamide

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]+	502.22826	222.8
[M+Na]+	524.21020	226.9
[M-H]-	500.21370	227.4
[M+NH4]+	519.25480	226.1
[M+K]+	540.18414	222.6
[M+H-H2O]+	484.21824	204.4
[M+HCOO]-	546.21918	228.9
[M+CH3COO]-	560.23483	255.1
[M+Na-2H]-	522.19565	218.3
[M]+	501.22043	217.8
[M]-	501.22153	217.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

502.22826

222.8

[M+Na]+

524.21020

226.9

[M-H]-

500.21370

227.4

[M+NH4]+

519.25480

226.1

[M+K]+

540.18414

222.6

[M+H-H2O]+

484.21824

204.4

[M+HCOO]-

546.21918

228.9

[M+CH3COO]-

560.23483

255.1

[M+Na-2H]-

522.19565

218.3

[M]+

501.22043

217.8

[M]-

501.22153

217.8

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

2376081-54-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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