CID 39871

51028-84-3

Structural Information

Molecular Formula
C12H16O3
SMILES
CC(C)C1=CC(=CC(=C1)CC(=O)O)OC
InChI
InChI=1S/C12H16O3/c1-8(2)10-4-9(6-12(13)14)5-11(7-10)15-3/h4-5,7-8H,6H2,1-3H3,(H,13,14)
InChIKey
QNAQRLMGXWACIL-UHFFFAOYSA-N
Compound name
2-(3-methoxy-5-propan-2-ylphenyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

208.10994 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.11722 145.5
[M+Na]+ 231.09916 152.8
[M-H]- 207.10266 148.1
[M+NH4]+ 226.14376 164.0
[M+K]+ 247.07310 151.3
[M+H-H2O]+ 191.10720 139.9
[M+HCOO]- 253.10814 166.5
[M+CH3COO]- 267.12379 187.0
[M+Na-2H]- 229.08461 147.8
[M]+ 208.10939 147.8
[M]- 208.11049 147.8
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