CID 2256568

Chembl243947

Structural Information

Molecular Formula
C17H11NO6S2
SMILES
C1=CC(=CC(=C1)C(=O)O)C2=CC=C(O2)/C=C\3/C(=O)N(C(=S)S3)CC(=O)O
InChI
InChI=1S/C17H11NO6S2/c19-14(20)8-18-15(21)13(26-17(18)25)7-11-4-5-12(24-11)9-2-1-3-10(6-9)16(22)23/h1-7H,8H2,(H,19,20)(H,22,23)/b13-7-
InChIKey
YYSBLZVXTCMYQK-QPEQYQDCSA-N
Compound name
3-[5-[(Z)-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

389.00278 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.01006 188.6
[M+Na]+ 411.99200 196.8
[M-H]- 387.99550 196.1
[M+NH4]+ 407.03660 200.3
[M+K]+ 427.96594 191.9
[M+H-H2O]+ 372.00004 184.1
[M+HCOO]- 434.00098 197.1
[M+CH3COO]- 448.01663 209.8
[M+Na-2H]- 409.97745 182.2
[M]+ 389.00223 192.0
[M]- 389.00333 192.0
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