CID 6435501

3-butenoic acid, 3-methyl-4-p-tolyl-

Structural Information

Molecular Formula
C12H14O2
SMILES
CC1=CC=C(C=C1)/C=C(\C)/CC(=O)O
InChI
InChI=1S/C12H14O2/c1-9-3-5-11(6-4-9)7-10(2)8-12(13)14/h3-7H,8H2,1-2H3,(H,13,14)/b10-7+
InChIKey
SKZBKYQERACPLC-JXMROGBWSA-N
Compound name
(E)-3-methyl-4-(4-methylphenyl)but-3-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

190.09938 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.106656 142.0
[M+Na]+ 213.088598 148.8
[M-H]- 189.092104 144.3
[M+NH4]+ 208.133203 161.0
[M+K]+ 229.062538 146.1
[M+H-H2O]+ 173.096640 136.5
[M+HCOO]- 235.097581 163.0
[M+CH3COO]- 249.113231 182.2
[M+Na-2H]- 211.074046 145.0
[M]+ 190.09883142 141.7
[M]- 190.09992858 141.7
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.