PubChemLite - 1232416-25-9 (C24H25N5O3S)

Structural Information

Molecular Formula

SMILES

CC(C)S(=O)(=O)C1=CC=C(C=C1)C2=CN=C(C(=N2)C3=CC(=NO3)C4=CC=C(C=C4)CNC)N

InChI

InChI=1S/C24H25N5O3S/c1-15(2)33(30,31)19-10-8-18(9-11-19)21-14-27-24(25)23(28-21)22-12-20(29-32-22)17-6-4-16(5-7-17)13-26-3/h4-12,14-15,26H,13H2,1-3H3,(H2,25,27)

InChIKey

JZCWLJDSIRUGIN-UHFFFAOYSA-N

Compound name

3-[3-[4-(methylaminomethyl)phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine

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]+	464.17510	212.6
[M+Na]+	486.15704	220.6
[M-H]-	462.16054	223.0
[M+NH4]+	481.20164	216.9
[M+K]+	502.13098	214.6
[M+H-H2O]+	446.16508	201.9
[M+HCOO]-	508.16602	227.0
[M+CH3COO]-	522.18167	220.7
[M+Na-2H]-	484.14249	212.8
[M]+	463.16727	216.2
[M]-	463.16837	216.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

464.17510

212.6

[M+Na]+

486.15704

220.6

[M-H]-

462.16054

223.0

[M+NH4]+

481.20164

216.9

[M+K]+

502.13098

214.6

[M+H-H2O]+

446.16508

201.9

[M+HCOO]-

508.16602

227.0

[M+CH3COO]-

522.18167

220.7

[M+Na-2H]-

484.14249

212.8

[M]+

463.16727

216.2

[M]-

463.16837

216.2

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

1232416-25-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe