CID 101056938

C11-spc

Structural Information

Molecular Formula
C17H26O5S
SMILES
CCC(CCCCCCCC(=O)O)C1=CC=C(C=C1)S(=O)(=O)O
InChI
InChI=1S/C17H26O5S/c1-2-14(8-6-4-3-5-7-9-17(18)19)15-10-12-16(13-11-15)23(20,21)22/h10-14H,2-9H2,1H3,(H,18,19)(H,20,21,22)
InChIKey
OVWFNJXSFDTEDP-UHFFFAOYSA-N
Compound name
9-(4-sulfophenyl)undecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

342.1501 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.15738 180.7
[M+Na]+ 365.13932 184.5
[M-H]- 341.14282 180.4
[M+NH4]+ 360.18392 192.8
[M+K]+ 381.11326 180.3
[M+H-H2O]+ 325.14736 174.0
[M+HCOO]- 387.14830 192.3
[M+CH3COO]- 401.16395 205.0
[M+Na-2H]- 363.12477 179.2
[M]+ 342.14955 185.5
[M]- 342.15065 185.5
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

No patent data available for this compound.