CID 5273331

1h-benzimidazole, 5-chloro-2-[(3,5-dinitrophenyl)thio]-

Structural Information

Molecular Formula
C13H7ClN4O4S
SMILES
C1=CC2=C(C=C1Cl)NC(=N2)SC3=CC(=CC(=C3)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C13H7ClN4O4S/c14-7-1-2-11-12(3-7)16-13(15-11)23-10-5-8(17(19)20)4-9(6-10)18(21)22/h1-6H,(H,15,16)
InChIKey
SZIUTEYKWWNIBH-UHFFFAOYSA-N
Compound name
6-chloro-2-(3,5-dinitrophenyl)sulfanyl-1H-benzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

349.98764 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.99492 174.2
[M+Na]+ 372.97686 181.4
[M-H]- 348.98036 178.7
[M+NH4]+ 368.02146 185.5
[M+K]+ 388.95080 167.2
[M+H-H2O]+ 332.98490 175.6
[M+HCOO]- 394.98584 187.9
[M+CH3COO]- 409.00149 194.9
[M+Na-2H]- 370.96231 181.5
[M]+ 349.98709 174.4
[M]- 349.98819 174.4
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.