CID 4689674

1h-benzimidazol-5-amine, 4,6-dinitro-n-(phenylmethyl)-

Structural Information

Molecular Formula
C14H11N5O4
SMILES
C1=CC=C(C=C1)CNC2=C(C=C3C(=C2[N+](=O)[O-])N=CN3)[N+](=O)[O-]
InChI
InChI=1S/C14H11N5O4/c20-18(21)11-6-10-12(17-8-16-10)14(19(22)23)13(11)15-7-9-4-2-1-3-5-9/h1-6,8,15H,7H2,(H,16,17)
InChIKey
MAVJXFRWYVFLNB-UHFFFAOYSA-N
Compound name
N-benzyl-4,6-dinitro-1H-benzimidazol-5-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

313.08112 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.08840 164.1
[M+Na]+ 336.07034 169.3
[M-H]- 312.07384 168.7
[M+NH4]+ 331.11494 175.0
[M+K]+ 352.04428 156.6
[M+H-H2O]+ 296.07838 163.6
[M+HCOO]- 358.07932 188.1
[M+CH3COO]- 372.09497 194.1
[M+Na-2H]- 334.05579 175.6
[M]+ 313.08057 160.4
[M]- 313.08167 160.4
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.