CID 5720

Zaltoprofen

Structural Information

Molecular Formula
C17H14O3S
SMILES
CC(C1=CC2=C(C=C1)SC3=CC=CC=C3C(=O)C2)C(=O)O
InChI
InChI=1S/C17H14O3S/c1-10(17(19)20)11-6-7-15-12(8-11)9-14(18)13-4-2-3-5-16(13)21-15/h2-8,10H,9H2,1H3,(H,19,20)
InChIKey
MUXFZBHBYYYLTH-UHFFFAOYSA-N
Compound name
2-(6-oxo-5H-benzo[b][1]benzothiepin-3-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

18
References

8769
Patents

298.06638 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.07366 162.7
[M+Na]+ 321.05560 173.6
[M+NH4]+ 316.10020 170.6
[M+K]+ 337.02954 167.0
[M-H]- 297.05910 164.9
[M+Na-2H]- 319.04105 167.4
[M]+ 298.06583 165.4
[M]- 298.06693 165.4
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

patents stripe