CID 50989195

4-(2-methoxyphenyl)-3-methylbut-2-enoic acid

Structural Information

Molecular Formula
C12H14O3
SMILES
C/C(=C\C(=O)O)/CC1=CC=CC=C1OC
InChI
InChI=1S/C12H14O3/c1-9(8-12(13)14)7-10-5-3-4-6-11(10)15-2/h3-6,8H,7H2,1-2H3,(H,13,14)/b9-8+
InChIKey
DXFINYUXSFQEHS-CMDGGOBGSA-N
Compound name
(E)-4-(2-methoxyphenyl)-3-methylbut-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

206.0943 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.101576 145.2
[M+Na]+ 229.083518 151.9
[M-H]- 205.087024 147.5
[M+NH4]+ 224.128123 163.5
[M+K]+ 245.057458 149.8
[M+H-H2O]+ 189.091560 139.5
[M+HCOO]- 251.092501 166.4
[M+CH3COO]- 265.108151 184.3
[M+Na-2H]- 227.068966 148.2
[M]+ 206.09375142 146.3
[M]- 206.09484858 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

No literature data available for this compound.

Patent stripe

patents stripe