CID 174823

Sodium 2-(nonanoyloxy)benzenesulfonate

Structural Information

Molecular Formula
C15H22O5S
SMILES
CCCCCCCCC(=O)OC1=CC=CC=C1S(=O)(=O)O
InChI
InChI=1S/C15H22O5S/c1-2-3-4-5-6-7-12-15(16)20-13-10-8-9-11-14(13)21(17,18)19/h8-11H,2-7,12H2,1H3,(H,17,18,19)
InChIKey
LTALJGSZILUUQA-UHFFFAOYSA-N
Compound name
2-nonanoyloxybenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

15367
Patents

314.1188 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.12608 172.3
[M+Na]+ 337.10802 177.9
[M-H]- 313.11152 173.9
[M+NH4]+ 332.15262 186.5
[M+K]+ 353.08196 174.4
[M+H-H2O]+ 297.11606 165.6
[M+HCOO]- 359.11700 187.2
[M+CH3COO]- 373.13265 199.9
[M+Na-2H]- 335.09347 173.2
[M]+ 314.11825 178.8
[M]- 314.11935 178.8
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