CID 13267877

79837-10-8

Structural Information

Molecular Formula
C11H12N2O
SMILES
CC(=O)CCN1C=NC2=CC=CC=C21
InChI
InChI=1S/C11H12N2O/c1-9(14)6-7-13-8-12-10-4-2-3-5-11(10)13/h2-5,8H,6-7H2,1H3
InChIKey
ZPAIGQDQDVCVIP-UHFFFAOYSA-N
Compound name
4-(benzimidazol-1-yl)butan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

188.09496 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.10224 139.6
[M+Na]+ 211.08418 149.5
[M-H]- 187.08768 141.9
[M+NH4]+ 206.12878 159.7
[M+K]+ 227.05812 146.5
[M+H-H2O]+ 171.09222 132.3
[M+HCOO]- 233.09316 162.5
[M+CH3COO]- 247.10881 183.0
[M+Na-2H]- 209.06963 146.4
[M]+ 188.09441 142.7
[M]- 188.09551 142.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe