CID 103921

Undecyl hydrogen phthalate

Structural Information

Molecular Formula
C19H28O4
SMILES
CCCCCCCCCCCOC(=O)C1=CC=CC=C1C(=O)O
InChI
InChI=1S/C19H28O4/c1-2-3-4-5-6-7-8-9-12-15-23-19(22)17-14-11-10-13-16(17)18(20)21/h10-11,13-14H,2-9,12,15H2,1H3,(H,20,21)
InChIKey
CAZKHBNCZSWFFM-UHFFFAOYSA-N
Compound name
2-undecoxycarbonylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

629
Patents

320.19876 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.20604 180.7
[M+Na]+ 343.18798 184.2
[M-H]- 319.19148 181.4
[M+NH4]+ 338.23258 194.1
[M+K]+ 359.16192 180.9
[M+H-H2O]+ 303.19602 173.1
[M+HCOO]- 365.19696 199.6
[M+CH3COO]- 379.21261 207.3
[M+Na-2H]- 341.17343 179.9
[M]+ 320.19821 185.7
[M]- 320.19931 185.7
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