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]+ 164.11823 133.9
[M+Na]+ 186.10017 142.4
[M-H]- 162.10367 133.0
[M+NH4]+ 181.14477 151.7
[M+K]+ 202.07411 137.4
[M+H-H2O]+ 146.10821 120.1
[M+HCOO]- 208.10915 147.6
[M+CH3COO]- 222.12480 144.2
[M+Na-2H]- 184.08562 138.3
[M]+ 163.11040 124.0
[M]- 163.11150 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.