CID 23940697

440627-14-5

Structural Information

Molecular Formula
C14H9NO3S
SMILES
C1=CC=C2C(=C1)C(=O)NC3=C(S2)C=CC(=C3)C(=O)O
InChI
InChI=1S/C14H9NO3S/c16-13-9-3-1-2-4-11(9)19-12-6-5-8(14(17)18)7-10(12)15-13/h1-7H,(H,15,16)(H,17,18)
InChIKey
OAXKROVRBSKYFV-UHFFFAOYSA-N
Compound name
6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

74
Patents

271.0303 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.03758 156.3
[M+Na]+ 294.01952 163.4
[M-H]- 270.02302 159.2
[M+NH4]+ 289.06412 171.5
[M+K]+ 309.99346 162.9
[M+H-H2O]+ 254.02756 151.5
[M+HCOO]- 316.02850 167.8
[M+CH3COO]- 330.04415 166.7
[M+Na-2H]- 292.00497 160.4
[M]+ 271.02975 153.8
[M]- 271.03085 153.8
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

patents stripe