CID 113400

2-amino-1h-1,3-benzodiazole-5-carbonitrile

Structural Information

Molecular Formula
C8H6N4
SMILES
C1=CC2=C(C=C1C#N)NC(=N2)N
InChI
InChI=1S/C8H6N4/c9-4-5-1-2-6-7(3-5)12-8(10)11-6/h1-3H,(H3,10,11,12)
InChIKey
PNMKRBOIMTZVLQ-UHFFFAOYSA-N
Compound name
2-amino-3H-benzimidazole-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

53
Patents

158.05925 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.06653 133.7
[M+Na]+ 181.04847 145.9
[M-H]- 157.05197 133.6
[M+NH4]+ 176.09307 151.5
[M+K]+ 197.02241 140.6
[M+H-H2O]+ 141.05651 120.0
[M+HCOO]- 203.05745 152.9
[M+CH3COO]- 217.07310 145.5
[M+Na-2H]- 179.03392 140.4
[M]+ 158.05870 127.1
[M]- 158.05980 127.1
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