CID 5273333

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

Structural Information

Molecular Formula
C13H7IN4O4S
SMILES
C1=CC2=C(C=C1I)NC(=N2)SC3=CC(=CC(=C3)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C13H7IN4O4S/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
CJGCLXZEQWQLNB-UHFFFAOYSA-N
Compound name
2-(3,5-dinitrophenyl)sulfanyl-6-iodo-1H-benzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

441.92328 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.93056 185.5
[M+Na]+ 464.91250 185.7
[M-H]- 440.91600 183.4
[M+NH4]+ 459.95710 192.2
[M+K]+ 480.88644 177.9
[M+H-H2O]+ 424.92054 181.8
[M+HCOO]- 486.92148 198.5
[M+CH3COO]- 500.93713 201.6
[M+Na-2H]- 462.89795 181.4
[M]+ 441.92273 181.0
[M]- 441.92383 181.0
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.