CID 375023

Nsc653849

Structural Information

Molecular Formula
C20H17N5O2S
SMILES
CC1=CC2=C(C=C1C)N(C=N2)C3=NC4=CC=CC=C4N=C3C(C#N)S(=O)(=O)C
InChI
InChI=1S/C20H17N5O2S/c1-12-8-16-17(9-13(12)2)25(11-22-16)20-19(18(10-21)28(3,26)27)23-14-6-4-5-7-15(14)24-20/h4-9,11,18H,1-3H3
InChIKey
GTDCBXFXPAKOLN-UHFFFAOYSA-N
Compound name
2-[3-(5,6-dimethylbenzimidazol-1-yl)quinoxalin-2-yl]-2-methylsulfonylacetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

391.1103 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.11758 202.5
[M+Na]+ 414.09952 216.1
[M-H]- 390.10302 204.9
[M+NH4]+ 409.14412 211.4
[M+K]+ 430.07346 207.5
[M+H-H2O]+ 374.10756 186.5
[M+HCOO]- 436.10850 210.6
[M+CH3COO]- 450.12415 210.0
[M+Na-2H]- 412.08497 203.5
[M]+ 391.10975 203.0
[M]- 391.11085 203.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.