CID 25056774

3-[(3-methylbut-2-en-1-yl)oxy]benzoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

206.0943 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.10158 145.2
[M+Na]+ 229.08352 151.9
[M-H]- 205.08702 147.5
[M+NH4]+ 224.12812 163.5
[M+K]+ 245.05746 149.8
[M+H-H2O]+ 189.09156 139.5
[M+HCOO]- 251.09250 166.4
[M+CH3COO]- 265.10815 184.3
[M+Na-2H]- 227.06897 148.2
[M]+ 206.09375 146.3
[M]- 206.09485 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