CID 1310392

Nb-238

Structural Information

Molecular Formula
C20H13NO5S2
SMILES
C1=CC(=CC(=C1)C(=O)O)C2=CC=C(O2)/C=C\3/C(=O)N(C(=S)S3)CC4=CC=CO4
InChI
InChI=1S/C20H13NO5S2/c22-18-17(28-20(27)21(18)11-15-5-2-8-25-15)10-14-6-7-16(26-14)12-3-1-4-13(9-12)19(23)24/h1-10H,11H2,(H,23,24)/b17-10-
InChIKey
MBQWDDBCONADJY-YVLHZVERSA-N
Compound name
3-[5-[(Z)-[3-(furan-2-ylmethyl)-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

0
References

0
Patents

411.02353 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.03081 196.8
[M+Na]+ 434.01275 208.1
[M-H]- 410.01625 210.9
[M+NH4]+ 429.05735 209.6
[M+K]+ 449.98669 204.4
[M+H-H2O]+ 394.02079 193.8
[M+HCOO]- 456.02173 210.2
[M+CH3COO]- 470.03738 208.3
[M+Na-2H]- 431.99820 190.3
[M]+ 411.02298 203.7
[M]- 411.02408 203.7
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.