CID 9884220

Recilisib sodium

Structural Information

Molecular Formula
C16H13ClO4S
SMILES
C1=CC(=CC=C1CS(=O)(=O)/C=C/C2=CC=C(C=C2)C(=O)O)Cl
InChI
InChI=1S/C16H13ClO4S/c17-15-7-3-13(4-8-15)11-22(20,21)10-9-12-1-5-14(6-2-12)16(18)19/h1-10H,11H2,(H,18,19)/b10-9+
InChIKey
KBEKQQJUNVQLDZ-MDZDMXLPSA-N
Compound name
4-[(E)-2-[(4-chlorophenyl)methylsulfonyl]ethenyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

17
References

246
Patents

336.0223 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.02958 172.2
[M+Na]+ 359.01152 180.9
[M-H]- 335.01502 178.1
[M+NH4]+ 354.05612 186.4
[M+K]+ 374.98546 174.1
[M+H-H2O]+ 319.01956 166.3
[M+HCOO]- 381.02050 183.9
[M+CH3COO]- 395.03615 200.8
[M+Na-2H]- 356.99697 174.2
[M]+ 336.02175 177.0
[M]- 336.02285 177.0
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