CID 53709

Brn 5087867

Structural Information

Molecular Formula
C18H16O3S
SMILES
CC1=CC2=C(C=C1)SC3=C(C=C(C=C3)C(C)C(=O)O)C(=O)C2
InChI
InChI=1S/C18H16O3S/c1-10-3-5-16-13(7-10)9-15(19)14-8-12(11(2)18(20)21)4-6-17(14)22-16/h3-8,11H,9H2,1-2H3,(H,20,21)
InChIKey
HPAFMJRQXOLETH-UHFFFAOYSA-N
Compound name
2-(8-methyl-5-oxo-6H-benzo[b][1]benzothiepin-3-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

312.082 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.08928 167.2
[M+Na]+ 335.07122 178.3
[M+NH4]+ 330.11582 175.0
[M+K]+ 351.04516 171.5
[M-H]- 311.07472 169.4
[M+Na-2H]- 333.05667 171.4
[M]+ 312.08145 169.9
[M]- 312.08255 169.9
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