CID 21762190

31456-96-9

Structural Information

Molecular Formula
C12H14O3
SMILES
CC1=CC(=C(C(=C1)C(=O)OC)O)CC=C
InChI
InChI=1S/C12H14O3/c1-4-5-9-6-8(2)7-10(11(9)13)12(14)15-3/h4,6-7,13H,1,5H2,2-3H3
InChIKey
HJRZTEWSFJXJOD-UHFFFAOYSA-N
Compound name
methyl 2-hydroxy-5-methyl-3-prop-2-enylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

206.0943 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.101576 143.2
[M+Na]+ 229.083518 152.1
[M-H]- 205.087024 146.2
[M+NH4]+ 224.128123 162.3
[M+K]+ 245.057458 149.5
[M+H-H2O]+ 189.091560 137.9
[M+HCOO]- 251.092501 165.4
[M+CH3COO]- 265.108151 185.8
[M+Na-2H]- 227.068966 146.2
[M]+ 206.09375142 145.8
[M]- 206.09484858 145.8
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