CID 22062451

1,4-benzenedicarboxylic acid, mono(4-hydroxybutyl) ester

Structural Information

Molecular Formula
C12H14O5
SMILES
C1=CC(=CC=C1C(=O)O)C(=O)OCCCCO
InChI
InChI=1S/C12H14O5/c13-7-1-2-8-17-12(16)10-5-3-9(4-6-10)11(14)15/h3-6,13H,1-2,7-8H2,(H,14,15)
InChIKey
QOBMQTZOKFYGNH-UHFFFAOYSA-N
Compound name
4-(4-hydroxybutoxycarbonyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1988
Patents

238.08412 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.091396 151.6
[M+Na]+ 261.073338 157.5
[M-H]- 237.076844 152.2
[M+NH4]+ 256.117943 167.6
[M+K]+ 277.047278 155.7
[M+H-H2O]+ 221.081380 145.4
[M+HCOO]- 283.082321 171.6
[M+CH3COO]- 297.097971 186.0
[M+Na-2H]- 259.058786 154.1
[M]+ 238.08357142 153.6
[M]- 238.08466858 153.6
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