CID 45120772

2-(aminomethyl)-1h-1,3-benzodiazole-6-carbonitrile dihydrochloride

Structural Information

Molecular Formula
C9H8N4
SMILES
C1=CC2=C(C=C1C#N)NC(=N2)CN
InChI
InChI=1S/C9H8N4/c10-4-6-1-2-7-8(3-6)13-9(5-11)12-7/h1-3H,5,11H2,(H,12,13)
InChIKey
DGSHKLYMULXSNX-UHFFFAOYSA-N
Compound name
2-(aminomethyl)-3H-benzimidazole-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

172.07489 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.08217 137.6
[M+Na]+ 195.06411 149.4
[M-H]- 171.06761 137.4
[M+NH4]+ 190.10871 154.9
[M+K]+ 211.03805 143.9
[M+H-H2O]+ 155.07215 123.7
[M+HCOO]- 217.07309 156.5
[M+CH3COO]- 231.08874 149.0
[M+Na-2H]- 193.04956 143.9
[M]+ 172.07434 131.3
[M]- 172.07544 131.3
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

patents stripe