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 166.2
[M+Na]+ 337.05050 172.7
[M-H]- 313.05400 171.6
[M+NH4]+ 332.09510 181.7
[M+K]+ 353.02444 173.5
[M+H-H2O]+ 297.05854 162.2
[M+HCOO]- 359.05948 178.6
[M+CH3COO]- 373.07513 205.0
[M+Na-2H]- 335.03595 167.9
[M]+ 314.06073 166.4
[M]- 314.06183 166.4
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.