CID 3522579

109591-02-8

Structural Information

Molecular Formula
C17H24O4
SMILES
CC(C)CC(C(C)(C)C)OC(=O)C1=CC=CC=C1C(=O)O
InChI
InChI=1S/C17H24O4/c1-11(2)10-14(17(3,4)5)21-16(20)13-9-7-6-8-12(13)15(18)19/h6-9,11,14H,10H2,1-5H3,(H,18,19)
InChIKey
FMNVVYQPCKUNGU-UHFFFAOYSA-N
Compound name
2-(2,2,5-trimethylhexan-3-yloxycarbonyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

292.16745 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.17473 169.0
[M+Na]+ 315.15667 173.5
[M-H]- 291.16017 170.8
[M+NH4]+ 310.20127 183.8
[M+K]+ 331.13061 172.4
[M+H-H2O]+ 275.16471 163.2
[M+HCOO]- 337.16565 185.2
[M+CH3COO]- 351.18130 202.9
[M+Na-2H]- 313.14212 168.1
[M]+ 292.16690 171.7
[M]- 292.16800 171.7
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.