CID 2461727

25554-21-6

Structural Information

Molecular Formula
C13H13NO2
SMILES
CC(C)C1=CC=C(C=C1)/C=C(/C#N)\C(=O)O
InChI
InChI=1S/C13H13NO2/c1-9(2)11-5-3-10(4-6-11)7-12(8-14)13(15)16/h3-7,9H,1-2H3,(H,15,16)/b12-7-
InChIKey
MFDAAQBTCZHEOT-GHXNOFRVSA-N
Compound name
(Z)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

215.09464 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.101916 153.0
[M+Na]+ 238.083858 161.3
[M-H]- 214.087364 154.9
[M+NH4]+ 233.128463 168.9
[M+K]+ 254.057798 157.7
[M+H-H2O]+ 198.091900 140.7
[M+HCOO]- 260.092841 169.3
[M+CH3COO]- 274.108491 199.0
[M+Na-2H]- 236.069306 153.8
[M]+ 215.09409142 147.2
[M]- 215.09518858 147.2
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

No patent data available for this compound.