CID 487278

8-benzimidazol-2-ylthio-5-nitroquinoline

Structural Information

Molecular Formula
C16H10N4O2S
SMILES
C1=CC=C2C(=C1)NC(=N2)SC3=C4C(=C(C=C3)[N+](=O)[O-])C=CC=N4
InChI
InChI=1S/C16H10N4O2S/c21-20(22)13-7-8-14(15-10(13)4-3-9-17-15)23-16-18-11-5-1-2-6-12(11)19-16/h1-9H,(H,18,19)
InChIKey
HCSJCPJZROBFII-UHFFFAOYSA-N
Compound name
8-(1H-benzimidazol-2-ylsulfanyl)-5-nitroquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

322.05246 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.05974 167.0
[M+Na]+ 345.04168 176.7
[M-H]- 321.04518 171.5
[M+NH4]+ 340.08628 179.9
[M+K]+ 361.01562 165.5
[M+H-H2O]+ 305.04972 162.8
[M+HCOO]- 367.05066 183.1
[M+CH3COO]- 381.06631 197.6
[M+Na-2H]- 343.02713 175.5
[M]+ 322.05191 167.9
[M]- 322.05301 167.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.