CID 29039

18354-27-3

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]+ 235.169266 153.2
[M+Na]+ 257.151208 160.9
[M-H]- 233.154714 156.2
[M+NH4]+ 252.195813 171.4
[M+K]+ 273.125148 158.9
[M+H-H2O]+ 217.159250 148.1
[M+HCOO]- 279.160191 172.0
[M+CH3COO]- 293.175841 197.4
[M+Na-2H]- 255.136656 151.6
[M]+ 234.16144142 155.4
[M]- 234.16253858 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.