CID 143105

53882-81-8

Structural Information

Molecular Formula
C10H9NO
SMILES
CC1=CC(=CC=C1)C(=O)CC#N
InChI
InChI=1S/C10H9NO/c1-8-3-2-4-9(7-8)10(12)5-6-11/h2-4,7H,5H2,1H3
InChIKey
IVLKDYOTZMFMLO-UHFFFAOYSA-N
Compound name
3-(3-methylphenyl)-3-oxopropanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

98
Patents

159.06842 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 160.07570 134.8
[M+Na]+ 182.05764 147.2
[M+NH4]+ 177.10224 140.0
[M+K]+ 198.03158 137.7
[M-H]- 158.06114 129.7
[M+Na-2H]- 180.04309 139.3
[M]+ 159.06787 134.3
[M]- 159.06897 134.3
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