CID 39151286

2-[2-(propan-2-yl)-1h-1,3-benzodiazol-1-yl]acetonitrile

Structural Information

Molecular Formula
C12H13N3
SMILES
CC(C)C1=NC2=CC=CC=C2N1CC#N
InChI
InChI=1S/C12H13N3/c1-9(2)12-14-10-5-3-4-6-11(10)15(12)8-7-13/h3-6,9H,8H2,1-2H3
InChIKey
KULAWHHVYHMVIY-UHFFFAOYSA-N
Compound name
2-(2-propan-2-ylbenzimidazol-1-yl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

199.11095 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.11823 144.8
[M+Na]+ 222.10017 156.5
[M-H]- 198.10367 146.0
[M+NH4]+ 217.14477 162.3
[M+K]+ 238.07411 151.5
[M+H-H2O]+ 182.10821 130.5
[M+HCOO]- 244.10915 163.0
[M+CH3COO]- 258.12480 156.4
[M+Na-2H]- 220.08562 149.6
[M]+ 199.11040 142.2
[M]- 199.11150 142.2
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