CID 5942869

2-[(5z)-5-(2h-chromen-3-ylmethylene)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]ethanesulfonic acid

Structural Information

Molecular Formula
C15H13NO5S3
SMILES
C1C(=CC2=CC=CC=C2O1)/C=C\3/C(=O)N(C(=S)S3)CCS(=O)(=O)O
InChI
InChI=1S/C15H13NO5S3/c17-14-13(23-15(22)16(14)5-6-24(18,19)20)8-10-7-11-3-1-2-4-12(11)21-9-10/h1-4,7-8H,5-6,9H2,(H,18,19,20)/b13-8-
InChIKey
YFGBJUZWFSVVBI-JYRVWZFOSA-N
Compound name
2-[(5Z)-5-(2H-chromen-3-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

382.99557 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.00285 185.0
[M+Na]+ 405.98479 193.6
[M-H]- 381.98829 189.1
[M+NH4]+ 401.02939 196.9
[M+K]+ 421.95873 186.7
[M+H-H2O]+ 365.99283 180.7
[M+HCOO]- 427.99377 186.9
[M+CH3COO]- 442.00942 208.4
[M+Na-2H]- 403.97024 185.6
[M]+ 382.99502 186.7
[M]- 382.99612 186.7
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.