CID 106230

67952-97-0

Structural Information

Molecular Formula
C21H32O4
SMILES
CCCCCCCCCCCCCOC(=O)C1=CC=CC=C1C(=O)O
InChI
InChI=1S/C21H32O4/c1-2-3-4-5-6-7-8-9-10-11-14-17-25-21(24)19-16-13-12-15-18(19)20(22)23/h12-13,15-16H,2-11,14,17H2,1H3,(H,22,23)
InChIKey
BKMAEERFCKIKJR-UHFFFAOYSA-N
Compound name
2-tridecoxycarbonylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

378
Patents

348.23007 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.23735 188.9
[M+Na]+ 371.21929 197.7
[M+NH4]+ 366.26389 193.6
[M+K]+ 387.19323 190.8
[M-H]- 347.22279 188.3
[M+Na-2H]- 369.20474 190.9
[M]+ 348.22952 189.6
[M]- 348.23062 189.6
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