CID 5463779

107551-67-7

Structural Information

Molecular Formula
C13H18O3
SMILES
CC(C)(C)C1=C(C=CC(=C1)CCC(=O)O)O
InChI
InChI=1S/C13H18O3/c1-13(2,3)10-8-9(4-6-11(10)14)5-7-12(15)16/h4,6,8,14H,5,7H2,1-3H3,(H,15,16)
InChIKey
FZQRSWHPNZTNQQ-UHFFFAOYSA-N
Compound name
3-(3-tert-butyl-4-hydroxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

314
Patents

222.1256 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.13288 150.6
[M+Na]+ 245.11482 157.7
[M-H]- 221.11832 151.8
[M+NH4]+ 240.15942 168.1
[M+K]+ 261.08876 155.1
[M+H-H2O]+ 205.12286 145.7
[M+HCOO]- 267.12380 169.1
[M+CH3COO]- 281.13945 186.3
[M+Na-2H]- 243.10027 153.9
[M]+ 222.12505 151.4
[M]- 222.12615 151.4
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