CID 487303

8-(benzimidazol-2-ylsulfonyl)-5-nitroquinoline

Structural Information

Molecular Formula
C16H10N4O4S
SMILES
C1=CC=C2C(=C1)NC(=N2)S(=O)(=O)C3=C4C(=C(C=C3)[N+](=O)[O-])C=CC=N4
InChI
InChI=1S/C16H10N4O4S/c21-20(22)13-7-8-14(15-10(13)4-3-9-17-15)25(23,24)16-18-11-5-1-2-6-12(11)19-16/h1-9H,(H,18,19)
InChIKey
DJJYSANWBYTWGW-UHFFFAOYSA-N
Compound name
8-(1H-benzimidazol-2-ylsulfonyl)-5-nitroquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

354.04227 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.04955 176.1
[M+Na]+ 377.03149 185.7
[M-H]- 353.03499 181.0
[M+NH4]+ 372.07609 187.3
[M+K]+ 393.00543 175.2
[M+H-H2O]+ 337.03953 172.3
[M+HCOO]- 399.04047 191.1
[M+CH3COO]- 413.05612 200.5
[M+Na-2H]- 375.01694 186.4
[M]+ 354.04172 177.5
[M]- 354.04282 177.5
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.