CID 85339

3,5-di-tert-butylbenzoic acid

Structural Information

Molecular Formula
C15H22O2
SMILES
CC(C)(C)C1=CC(=CC(=C1)C(=O)O)C(C)(C)C
InChI
InChI=1S/C15H22O2/c1-14(2,3)11-7-10(13(16)17)8-12(9-11)15(4,5)6/h7-9H,1-6H3,(H,16,17)
InChIKey
NCTSLPBQVXUAHR-UHFFFAOYSA-N
Compound name
3,5-ditert-butylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

934
Patents

234.16199 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.16927 156.7
[M+Na]+ 257.15121 167.9
[M+NH4]+ 252.19581 163.7
[M+K]+ 273.12515 163.4
[M-H]- 233.15471 156.8
[M+Na-2H]- 255.13666 161.4
[M]+ 234.16144 158.4
[M]- 234.16254 158.4
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