CID 1636992

Chembl179161

Structural Information

Molecular Formula
C17H14N2O3S3
SMILES
C1=CC(=CC(=C1)O)NC(=O)CCN2C(=O)/C(=C/C3=CC=CS3)/SC2=S
InChI
InChI=1S/C17H14N2O3S3/c20-12-4-1-3-11(9-12)18-15(21)6-7-19-16(22)14(25-17(19)23)10-13-5-2-8-24-13/h1-5,8-10,20H,6-7H2,(H,18,21)/b14-10-
InChIKey
AAMBYTNNYPRBFK-UVTDQMKNSA-N
Compound name
N-(3-hydroxyphenyl)-3-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

7
Patents

390.01666 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.02394 189.9
[M+Na]+ 413.00588 198.2
[M-H]- 389.00938 196.5
[M+NH4]+ 408.05048 203.6
[M+K]+ 428.97982 189.5
[M+H-H2O]+ 373.01392 184.8
[M+HCOO]- 435.01486 196.1
[M+CH3COO]- 449.03051 198.6
[M+Na-2H]- 410.99133 184.7
[M]+ 390.01611 190.4
[M]- 390.01721 190.4
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

patents stripe