CID 2186364

Nb-235

Structural Information

Molecular Formula
C17H10ClNO6S2
SMILES
C1=CC(=C(C=C1C(=O)O)C2=CC=C(O2)/C=C\3/C(=O)N(C(=S)S3)CC(=O)O)Cl
InChI
InChI=1S/C17H10ClNO6S2/c18-11-3-1-8(16(23)24)5-10(11)12-4-2-9(25-12)6-13-15(22)19(7-14(20)21)17(26)27-13/h1-6H,7H2,(H,20,21)(H,23,24)/b13-6-
InChIKey
OWNIXQCQOHDBTN-MLPAPPSSSA-N
Compound name
3-[5-[(Z)-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-4-chlorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

422.9638 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.97108 194.4
[M+Na]+ 445.95302 203.8
[M-H]- 421.95652 202.5
[M+NH4]+ 440.99762 206.0
[M+K]+ 461.92696 197.9
[M+H-H2O]+ 405.96106 191.1
[M+HCOO]- 467.96200 198.5
[M+CH3COO]- 481.97765 214.6
[M+Na-2H]- 443.93847 187.3
[M]+ 422.96325 200.3
[M]- 422.96435 200.3
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.