CID 6435501

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

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]+ 191.10666 142.0
[M+Na]+ 213.08860 148.8
[M-H]- 189.09210 144.3
[M+NH4]+ 208.13320 161.0
[M+K]+ 229.06254 146.1
[M+H-H2O]+ 173.09664 136.5
[M+HCOO]- 235.09758 163.0
[M+CH3COO]- 249.11323 182.2
[M+Na-2H]- 211.07405 145.0
[M]+ 190.09883 141.7
[M]- 190.09993 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.