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

16
Patents

173.08406 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 174.091336 139.6
[M+Na]+ 196.073278 149.1
[M-H]- 172.076784 143.1
[M+NH4]+ 191.117883 157.9
[M+K]+ 212.047218 146.3
[M+H-H2O]+ 156.081320 127.5
[M+HCOO]- 218.082261 158.5
[M+CH3COO]- 232.097911 194.7
[M+Na-2H]- 194.058726 143.3
[M]+ 173.08351142 135.0
[M]- 173.08460858 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