CID 185109

Phthalic acid, mono(2-ethylbutyl) ester

Structural Information

Molecular Formula
C14H18O4
SMILES
CCC(CC)COC(=O)C1=CC=CC=C1C(=O)O
InChI
InChI=1S/C14H18O4/c1-3-10(4-2)9-18-14(17)12-8-6-5-7-11(12)13(15)16/h5-8,10H,3-4,9H2,1-2H3,(H,15,16)
InChIKey
XSLWVQWUWZGQNV-UHFFFAOYSA-N
Compound name
2-(2-ethylbutoxycarbonyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

33
Patents

250.12051 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.127786 157.5
[M+Na]+ 273.109728 162.9
[M-H]- 249.113234 159.3
[M+NH4]+ 268.154333 173.8
[M+K]+ 289.083668 161.4
[M+H-H2O]+ 233.117770 151.1
[M+HCOO]- 295.118711 177.2
[M+CH3COO]- 309.134361 193.3
[M+Na-2H]- 271.095176 158.2
[M]+ 250.11996142 160.1
[M]- 250.12105858 160.1
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