CID 5272193

4-[(e)-(2-oxo-2-phenoxathiin-2-yl-ethylidene)amino]benzoic acid

Structural Information

Molecular Formula
C21H13NO4S
SMILES
C1=CC=C2C(=C1)OC3=C(S2)C=C(C=C3)C(=O)C=NC4=CC=C(C=C4)C(=O)O
InChI
InChI=1S/C21H13NO4S/c23-16(12-22-15-8-5-13(6-9-15)21(24)25)14-7-10-18-20(11-14)27-19-4-2-1-3-17(19)26-18/h1-12H,(H,24,25)
InChIKey
WTRJFFGMVURAIT-UHFFFAOYSA-N
Compound name
4-[(2-oxo-2-phenoxathiin-2-ylethylidene)amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

375.05652 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.06380 183.3
[M+Na]+ 398.04574 190.2
[M-H]- 374.04924 191.8
[M+NH4]+ 393.09034 195.4
[M+K]+ 414.01968 186.2
[M+H-H2O]+ 358.05378 174.6
[M+HCOO]- 420.05472 197.7
[M+CH3COO]- 434.07037 193.2
[M+Na-2H]- 396.03119 188.3
[M]+ 375.05597 186.4
[M]- 375.05707 186.4
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

No patent data available for this compound.