CID 90531

24539-56-8

Structural Information

Molecular Formula
C13H16O4
SMILES
CCCCCOC(=O)C1=CC=CC=C1C(=O)O
InChI
InChI=1S/C13H16O4/c1-2-3-6-9-17-13(16)11-8-5-4-7-10(11)12(14)15/h4-5,7-8H,2-3,6,9H2,1H3,(H,14,15)
InChIKey
FPGPRAKRYDSZAW-UHFFFAOYSA-N
Compound name
2-pentoxycarbonylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

1082
Patents

236.10486 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.112136 152.9
[M+Na]+ 259.094078 159.0
[M-H]- 235.097584 154.9
[M+NH4]+ 254.138683 169.8
[M+K]+ 275.068018 157.2
[M+H-H2O]+ 219.102120 146.6
[M+HCOO]- 281.103061 173.9
[M+CH3COO]- 295.118711 189.3
[M+Na-2H]- 257.079526 155.3
[M]+ 236.10431142 155.8
[M]- 236.10540858 155.8
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