CID 215213

Brn 2753069

Structural Information

Molecular Formula
C17H24O4
SMILES
CC1=C(C(=CC=C1)C(=O)O)OC(=O)C(C)(C)CC(C)(C)C
InChI
InChI=1S/C17H24O4/c1-11-8-7-9-12(14(18)19)13(11)21-15(20)17(5,6)10-16(2,3)4/h7-9H,10H2,1-6H3,(H,18,19)
InChIKey
LIKVLPPQQFOMTB-UHFFFAOYSA-N
Compound name
3-methyl-2-(2,2,4,4-tetramethylpentanoyloxy)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

292.16745 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.174726 167.4
[M+Na]+ 315.156668 173.6
[M-H]- 291.160174 169.8
[M+NH4]+ 310.201273 182.7
[M+K]+ 331.130608 172.2
[M+H-H2O]+ 275.164710 162.2
[M+HCOO]- 337.165651 184.0
[M+CH3COO]- 351.181301 202.8
[M+Na-2H]- 313.142116 169.4
[M]+ 292.16690142 171.2
[M]- 292.16799858 171.2
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.