CID 85339

16225-26-6

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

977
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 154.1
[M+Na]+ 257.15121 161.5
[M-H]- 233.15471 156.9
[M+NH4]+ 252.19581 172.2
[M+K]+ 273.12515 159.3
[M+H-H2O]+ 217.15925 149.6
[M+HCOO]- 279.16019 171.8
[M+CH3COO]- 293.17584 192.6
[M+Na-2H]- 255.13666 158.0
[M]+ 234.16144 155.7
[M]- 234.16254 155.7
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