CID 2761364

475977-79-8

Structural Information

Molecular Formula
C14H10N4O4S
SMILES
C1=CC=C2C(=C1)NC(=N2)SCC3=C(C=C(C=C3)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C14H10N4O4S/c19-17(20)10-6-5-9(13(7-10)18(21)22)8-23-14-15-11-3-1-2-4-12(11)16-14/h1-7H,8H2,(H,15,16)
InChIKey
YADIEFGWIISTOL-UHFFFAOYSA-N
Compound name
2-[(2,4-dinitrophenyl)methylsulfanyl]-1H-benzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

330.04227 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.04955 170.6
[M+Na]+ 353.03149 176.8
[M-H]- 329.03499 175.2
[M+NH4]+ 348.07609 181.8
[M+K]+ 369.00543 163.0
[M+H-H2O]+ 313.03953 170.8
[M+HCOO]- 375.04047 188.7
[M+CH3COO]- 389.05612 193.2
[M+Na-2H]- 351.01694 178.9
[M]+ 330.04172 168.8
[M]- 330.04282 168.8
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.