CID 267137

Valencic acid

Structural Information

Molecular Formula
C12H14O3
SMILES
CC(=CCOC1=CC=C(C=C1)C(=O)O)C
InChI
InChI=1S/C12H14O3/c1-9(2)7-8-15-11-5-3-10(4-6-11)12(13)14/h3-7H,8H2,1-2H3,(H,13,14)
InChIKey
KLZJDQVTNOMAKU-UHFFFAOYSA-N
Compound name
4-(3-methylbut-2-enoxy)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

76
Patents

206.0943 Da
Monoisotopic Mass

3.5
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

literature stripe

Patent stripe

patents stripe