CID 68637843

2-(3,5,5-trimethylhexoxycarbonyl)benzoate

Structural Information

Molecular Formula
C17H24O4
SMILES
CC(CCOC(=O)C1=CC=CC=C1C(=O)O)CC(C)(C)C
InChI
InChI=1S/C17H24O4/c1-12(11-17(2,3)4)9-10-21-16(20)14-8-6-5-7-13(14)15(18)19/h5-8,12H,9-11H2,1-4H3,(H,18,19)
InChIKey
RJFYLVAMNLWRKY-UHFFFAOYSA-N
Compound name
2-(3,5,5-trimethylhexoxycarbonyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

23
Patents

292.16745 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.17473 170.1
[M+Na]+ 315.15667 174.7
[M-H]- 291.16017 171.8
[M+NH4]+ 310.20127 184.9
[M+K]+ 331.13061 173.1
[M+H-H2O]+ 275.16471 164.0
[M+HCOO]- 337.16565 187.3
[M+CH3COO]- 351.18130 201.9
[M+Na-2H]- 313.14212 170.2
[M]+ 292.16690 173.3
[M]- 292.16800 173.3
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