CID 3246448

2-guanidino-5-nitrobenzimidazole

Structural Information

Molecular Formula
C8H8N6O2
SMILES
C1=CC2=C(C=C1[N+](=O)[O-])NC(=N2)N=C(N)N
InChI
InChI=1S/C8H8N6O2/c9-7(10)13-8-11-5-2-1-4(14(15)16)3-6(5)12-8/h1-3H,(H5,9,10,11,12,13)
InChIKey
NAGIDXZSUSERRK-UHFFFAOYSA-N
Compound name
2-(6-nitro-1H-benzimidazol-2-yl)guanidine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

9
References

13
Patents

220.07088 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.07816 137.5
[M+Na]+ 243.06010 145.1
[M-H]- 219.06360 139.8
[M+NH4]+ 238.10470 153.8
[M+K]+ 259.03404 138.0
[M+H-H2O]+ 203.06814 134.2
[M+HCOO]- 265.06908 164.0
[M+CH3COO]- 279.08473 186.9
[M+Na-2H]- 241.04555 147.2
[M]+ 220.07033 132.9
[M]- 220.07143 132.9
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