CID 4214625

Brn 0938247

Structural Information

Molecular Formula
C14H11N5O4
SMILES
CC1=NC2=C(C(=C(C=C2N1)[N+](=O)[O-])NC3=CC=CC=C3)[N+](=O)[O-]
InChI
InChI=1S/C14H11N5O4/c1-8-15-10-7-11(18(20)21)13(14(19(22)23)12(10)16-8)17-9-5-3-2-4-6-9/h2-7,17H,1H3,(H,15,16)
InChIKey
HCQGYYWCIJDXGP-UHFFFAOYSA-N
Compound name
2-methyl-4,6-dinitro-N-phenyl-1H-benzimidazol-5-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

313.08112 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.08840 165.0
[M+Na]+ 336.07034 171.1
[M-H]- 312.07384 169.9
[M+NH4]+ 331.11494 176.2
[M+K]+ 352.04428 158.3
[M+H-H2O]+ 296.07838 164.8
[M+HCOO]- 358.07932 189.0
[M+CH3COO]- 372.09497 195.2
[M+Na-2H]- 334.05579 175.8
[M]+ 313.08057 161.7
[M]- 313.08167 161.7
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.