CID 139595618

Akm 18

Structural Information

Molecular Formula
C21H30O4
SMILES
CCCCCCCCCCCCC(=O)C(=O)C1=CC=CC=C1C(=O)O
InChI
InChI=1S/C21H30O4/c1-2-3-4-5-6-7-8-9-10-11-16-19(22)20(23)17-14-12-13-15-18(17)21(24)25/h12-15H,2-11,16H2,1H3,(H,24,25)
InChIKey
JPCMTJCIXDBNGK-UHFFFAOYSA-N
Compound name
2-(2-oxotetradecanoyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

346.21442 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.22170 188.1
[M+Na]+ 369.20364 190.7
[M-H]- 345.20714 188.5
[M+NH4]+ 364.24824 200.2
[M+K]+ 385.17758 186.8
[M+H-H2O]+ 329.21168 180.4
[M+HCOO]- 391.21262 205.5
[M+CH3COO]- 405.22827 213.9
[M+Na-2H]- 367.18909 185.1
[M]+ 346.21387 192.6
[M]- 346.21497 192.6
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

No patent data available for this compound.