CID 12424313

2-(4-methylphenyl)-3-oxobutanenitrile

Structural Information

Molecular Formula
C11H11NO
SMILES
CC1=CC=C(C=C1)C(C#N)C(=O)C
InChI
InChI=1S/C11H11NO/c1-8-3-5-10(6-4-8)11(7-12)9(2)13/h3-6,11H,1-2H3
InChIKey
QWWANUDFLOXOCB-UHFFFAOYSA-N
Compound name
2-(4-methylphenyl)-3-oxobutanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

173.08406 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 174.09134 139.6
[M+Na]+ 196.07328 149.1
[M-H]- 172.07678 143.1
[M+NH4]+ 191.11788 157.9
[M+K]+ 212.04722 146.3
[M+H-H2O]+ 156.08132 127.5
[M+HCOO]- 218.08226 158.5
[M+CH3COO]- 232.09791 194.7
[M+Na-2H]- 194.05873 143.3
[M]+ 173.08351 135.0
[M]- 173.08461 135.0
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

patents stripe