CID 25417858

796875-53-1

Structural Information

Molecular Formula
C13H18O3
SMILES
CCOC1=C(C=CC(=C1)C(C)(C)C)C(=O)O
InChI
InChI=1S/C13H18O3/c1-5-16-11-8-9(13(2,3)4)6-7-10(11)12(14)15/h6-8H,5H2,1-4H3,(H,14,15)
InChIKey
UZRSFWUQUGFVBS-UHFFFAOYSA-N
Compound name
4-tert-butyl-2-ethoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

22
Patents

222.1256 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.132876 149.7
[M+Na]+ 245.114818 157.4
[M-H]- 221.118324 152.4
[M+NH4]+ 240.159423 168.0
[M+K]+ 261.088758 155.6
[M+H-H2O]+ 205.122860 144.6
[M+HCOO]- 267.123801 169.9
[M+CH3COO]- 281.139451 188.8
[M+Na-2H]- 243.100266 153.6
[M]+ 222.12505142 152.5
[M]- 222.12614858 152.5
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