CID 21798667

3-t-butyl-5-hydroxybenzoic acid

Structural Information

Molecular Formula
C11H14O3
SMILES
CC(C)(C)C1=CC(=CC(=C1)C(=O)O)O
InChI
InChI=1S/C11H14O3/c1-11(2,3)8-4-7(10(13)14)5-9(12)6-8/h4-6,12H,1-3H3,(H,13,14)
InChIKey
OKLRVPQXNHUNDN-UHFFFAOYSA-N
Compound name
3-tert-butyl-5-hydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

42
Patents

194.0943 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.10158 141.2
[M+Na]+ 217.08352 149.2
[M-H]- 193.08702 142.8
[M+NH4]+ 212.12812 159.9
[M+K]+ 233.05746 147.1
[M+H-H2O]+ 177.09156 136.7
[M+HCOO]- 239.09250 160.4
[M+CH3COO]- 253.10815 180.2
[M+Na-2H]- 215.06897 145.6
[M]+ 194.09375 141.3
[M]- 194.09485 141.3
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