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

64
Patents

271.0303 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.037576 156.3
[M+Na]+ 294.019518 163.4
[M-H]- 270.023024 159.2
[M+NH4]+ 289.064123 171.5
[M+K]+ 309.993458 162.9
[M+H-H2O]+ 254.027560 151.5
[M+HCOO]- 316.028501 167.8
[M+CH3COO]- 330.044151 166.7
[M+Na-2H]- 292.004966 160.4
[M]+ 271.02975142 153.8
[M]- 271.03084858 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