CID 29039

3,5-diisopropyl-2,6-dimethylbenzoic acid

Structural Information

Molecular Formula
C15H22O2
SMILES
CC1=C(C(=C(C=C1C(C)C)C(C)C)C)C(=O)O
InChI
InChI=1S/C15H22O2/c1-8(2)12-7-13(9(3)4)11(6)14(10(12)5)15(16)17/h7-9H,1-6H3,(H,16,17)
InChIKey
CKZVJRAHZOBJTJ-UHFFFAOYSA-N
Compound name
2,6-dimethyl-3,5-di(propan-2-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

234.16199 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.16927 153.2
[M+Na]+ 257.15121 160.9
[M-H]- 233.15471 156.2
[M+NH4]+ 252.19581 171.4
[M+K]+ 273.12515 158.9
[M+H-H2O]+ 217.15925 148.1
[M+HCOO]- 279.16019 172.0
[M+CH3COO]- 293.17584 197.4
[M+Na-2H]- 255.13666 151.6
[M]+ 234.16144 155.4
[M]- 234.16254 155.4
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

No patent data available for this compound.