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

0
Patents

215.09464 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.10192 153.0
[M+Na]+ 238.08386 161.3
[M-H]- 214.08736 154.9
[M+NH4]+ 233.12846 168.9
[M+K]+ 254.05780 157.7
[M+H-H2O]+ 198.09190 140.7
[M+HCOO]- 260.09284 169.3
[M+CH3COO]- 274.10849 199.0
[M+Na-2H]- 236.06931 153.8
[M]+ 215.09409 147.2
[M]- 215.09519 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.