CID 154699512

Zaltoprofen sulfoxide

Structural Information

Molecular Formula
C17H14O4S
SMILES
CC(C1=CC2=C(C=C1)S(=O)C3=CC=CC=C3C(=O)C2)C(=O)O
InChI
InChI=1S/C17H14O4S/c1-10(17(19)20)11-6-7-15-12(8-11)9-14(18)13-4-2-3-5-16(13)22(15)21/h2-8,10H,9H2,1H3,(H,19,20)
InChIKey
BMXFBJRSBWVAIU-UHFFFAOYSA-N
Compound name
2-(6,11-dioxo-5H-benzo[b][1]benzothiepin-3-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

314.06128 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.06856 165.9
[M+Na]+ 337.05050 176.7
[M+NH4]+ 332.09510 173.0
[M+K]+ 353.02444 170.6
[M-H]- 313.05400 167.4
[M+Na-2H]- 335.03595 169.9
[M]+ 314.06073 168.3
[M]- 314.06183 168.3
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.