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
5
Annotation Hits

35
References

8757
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 163.9
[M+Na]+ 321.05560 169.7
[M-H]- 297.05910 169.0
[M+NH4]+ 316.10020 179.9
[M+K]+ 337.02954 170.1
[M+H-H2O]+ 281.06364 159.9
[M+HCOO]- 343.06458 176.0
[M+CH3COO]- 357.08023 174.3
[M+Na-2H]- 319.04105 166.0
[M]+ 298.06583 163.0
[M]- 298.06693 163.0
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.