CID 1513

Cra_1801

Structural Information

Molecular Formula
C13H11N5O
SMILES
C1=CC(=C(N=C1)C2=NC3=C(N2)C=C(C=C3)C(=N)N)O
InChI
InChI=1S/C13H11N5O/c14-12(15)7-3-4-8-9(6-7)18-13(17-8)11-10(19)2-1-5-16-11/h1-6,19H,(H3,14,15)(H,17,18)
InChIKey
FQCDQFDJHSXQKY-UHFFFAOYSA-N
Compound name
2-(3-hydroxypyridin-2-yl)-3H-benzimidazole-5-carboximidamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

253.09636 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.10364 154.5
[M+Na]+ 276.08558 164.1
[M-H]- 252.08908 156.7
[M+NH4]+ 271.13018 168.3
[M+K]+ 292.05952 157.5
[M+H-H2O]+ 236.09362 146.0
[M+HCOO]- 298.09456 175.2
[M+CH3COO]- 312.11021 165.6
[M+Na-2H]- 274.07103 160.7
[M]+ 253.09581 151.4
[M]- 253.09691 151.4
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