CID 59118131

4-tert-butyl-3-chlorobenzoic acid

Structural Information

Molecular Formula
C11H13ClO2
SMILES
CC(C)(C)C1=C(C=C(C=C1)C(=O)O)Cl
InChI
InChI=1S/C11H13ClO2/c1-11(2,3)8-5-4-7(10(13)14)6-9(8)12/h4-6H,1-3H3,(H,13,14)
InChIKey
COFPPRDWGOZYBP-UHFFFAOYSA-N
Compound name
4-tert-butyl-3-chlorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

212.06041 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.067686 143.0
[M+Na]+ 235.049628 152.3
[M-H]- 211.053134 146.0
[M+NH4]+ 230.094233 162.6
[M+K]+ 251.023568 148.5
[M+H-H2O]+ 195.057670 139.3
[M+HCOO]- 257.058611 159.0
[M+CH3COO]- 271.074261 184.5
[M+Na-2H]- 233.035076 147.5
[M]+ 212.05986142 145.6
[M]- 212.06095858 145.6
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