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
3
Annotation Hits

0
References

285
Patents

222.1256 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.132876 150.6
[M+Na]+ 245.114818 157.7
[M-H]- 221.118324 151.8
[M+NH4]+ 240.159423 168.1
[M+K]+ 261.088758 155.1
[M+H-H2O]+ 205.122860 145.7
[M+HCOO]- 267.123801 169.1
[M+CH3COO]- 281.139451 186.3
[M+Na-2H]- 243.100266 153.9
[M]+ 222.12505142 151.4
[M]- 222.12614858 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