CID 3089924

71002-88-5

Structural Information

Molecular Formula
C13H10N4O2
SMILES
C1=CC(=CC=C1C2=NC3=C(N2)C=C(C=C3)[N+](=O)[O-])N
InChI
InChI=1S/C13H10N4O2/c14-9-3-1-8(2-4-9)13-15-11-6-5-10(17(18)19)7-12(11)16-13/h1-7H,14H2,(H,15,16)
InChIKey
VQAXRPAGHNBDHU-UHFFFAOYSA-N
Compound name
4-(6-nitro-1H-benzimidazol-2-yl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

24
Patents

254.08037 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.08765 151.1
[M+Na]+ 277.06959 159.9
[M-H]- 253.07309 155.7
[M+NH4]+ 272.11419 166.2
[M+K]+ 293.04353 150.3
[M+H-H2O]+ 237.07763 147.3
[M+HCOO]- 299.07857 175.1
[M+CH3COO]- 313.09422 188.1
[M+Na-2H]- 275.05504 160.1
[M]+ 254.07982 148.3
[M]- 254.08092 148.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe