CID 75524947

2-(3a,4,5,6,7,7a-hexahydro-1h-1,3-benzodiazol-2-yl)acetonitrile

Structural Information

Molecular Formula
C9H13N3
SMILES
C1CCC2C(C1)NC(=N2)CC#N
InChI
InChI=1S/C9H13N3/c10-6-5-9-11-7-3-1-2-4-8(7)12-9/h7-8H,1-5H2,(H,11,12)
InChIKey
MTYFPGDPOCYMJB-UHFFFAOYSA-N
Compound name
2-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

163.11095 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 164.118226 133.9
[M+Na]+ 186.100168 142.4
[M-H]- 162.103674 133.0
[M+NH4]+ 181.144773 151.7
[M+K]+ 202.074108 137.4
[M+H-H2O]+ 146.108210 120.1
[M+HCOO]- 208.109151 147.6
[M+CH3COO]- 222.124801 144.2
[M+Na-2H]- 184.085616 138.3
[M]+ 163.11040142 124.0
[M]- 163.11149858 124.0
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

No patent data available for this compound.