CID 71371901

64339-39-5

Structural Information

Molecular Formula
C12H14O5
SMILES
CC(C)(COC(=O)C1=CC=CC=C1C(=O)O)O
InChI
InChI=1S/C12H14O5/c1-12(2,16)7-17-11(15)9-6-4-3-5-8(9)10(13)14/h3-6,16H,7H2,1-2H3,(H,13,14)
InChIKey
LTLINVWNJJAVGH-UHFFFAOYSA-N
Compound name
2-(2-hydroxy-2-methylpropoxy)carbonylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

238.08412 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.091396 150.7
[M+Na]+ 261.073338 157.1
[M-H]- 237.076844 151.7
[M+NH4]+ 256.117943 166.9
[M+K]+ 277.047278 155.8
[M+H-H2O]+ 221.081380 145.3
[M+HCOO]- 283.082321 169.2
[M+CH3COO]- 297.097971 186.4
[M+Na-2H]- 259.058786 154.2
[M]+ 238.08357142 152.4
[M]- 238.08466858 152.4
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

patents stripe