CID 724839

1208-65-7

Structural Information

Molecular Formula
C13H16O2
SMILES
CC(C)(C)C1=CC=C(C=C1)/C=C/C(=O)O
InChI
InChI=1S/C13H16O2/c1-13(2,3)11-7-4-10(5-8-11)6-9-12(14)15/h4-9H,1-3H3,(H,14,15)/b9-6+
InChIKey
QFSPZKLJQZSLQU-RMKNXTFCSA-N
Compound name
(E)-3-(4-tert-butylphenyl)prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

200
Patents

204.11504 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.12232 146.1
[M+Na]+ 227.10426 153.3
[M-H]- 203.10776 148.6
[M+NH4]+ 222.14886 164.9
[M+K]+ 243.07820 150.4
[M+H-H2O]+ 187.11230 141.1
[M+HCOO]- 249.11324 166.3
[M+CH3COO]- 263.12889 184.0
[M+Na-2H]- 225.08971 150.7
[M]+ 204.11449 146.3
[M]- 204.11559 146.3
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