CID 1201321

Chembl184768

Structural Information

Molecular Formula
C19H15NO4S2
SMILES
C1=CC=C(C=C1)COC2=CC=CC(=C2)/C=C\3/C(=O)N(C(=S)S3)CC(=O)O
InChI
InChI=1S/C19H15NO4S2/c21-17(22)11-20-18(23)16(26-19(20)25)10-14-7-4-8-15(9-14)24-12-13-5-2-1-3-6-13/h1-10H,11-12H2,(H,21,22)/b16-10-
InChIKey
DHUZZZSRYGMFNN-YBEGLDIGSA-N
Compound name
2-[(5Z)-4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

5
Patents

385.04425 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.05153 188.6
[M+Na]+ 408.03347 196.1
[M-H]- 384.03697 195.5
[M+NH4]+ 403.07807 200.5
[M+K]+ 424.00741 188.7
[M+H-H2O]+ 368.04151 181.4
[M+HCOO]- 430.04245 198.1
[M+CH3COO]- 444.05810 211.5
[M+Na-2H]- 406.01892 184.2
[M]+ 385.04370 190.7
[M]- 385.04480 190.7
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