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]+ 173.082166 137.6
[M+Na]+ 195.064108 149.4
[M-H]- 171.067614 137.4
[M+NH4]+ 190.108713 154.9
[M+K]+ 211.038048 143.9
[M+H-H2O]+ 155.072150 123.7
[M+HCOO]- 217.073091 156.5
[M+CH3COO]- 231.088741 149.0
[M+Na-2H]- 193.049556 143.9
[M]+ 172.07434142 131.3
[M]- 172.07543858 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