CID 2299988

Nb-230

Structural Information

Molecular Formula
C22H15NO4S2
SMILES
CC1=CC=C(C=C1)N2C(=O)/C(=C/C3=CC=C(O3)C4=CC(=CC=C4)C(=O)O)/SC2=S
InChI
InChI=1S/C22H15NO4S2/c1-13-5-7-16(8-6-13)23-20(24)19(29-22(23)28)12-17-9-10-18(27-17)14-3-2-4-15(11-14)21(25)26/h2-12H,1H3,(H,25,26)/b19-12-
InChIKey
IEIMQIVWYRUZIA-UNOMPAQXSA-N
Compound name
3-[5-[(Z)-[3-(4-methylphenyl)-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

421.04425 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.05153 199.8
[M+Na]+ 444.03347 209.8
[M-H]- 420.03697 212.1
[M+NH4]+ 439.07807 211.5
[M+K]+ 460.00741 203.4
[M+H-H2O]+ 404.04151 194.4
[M+HCOO]- 466.04245 210.4
[M+CH3COO]- 480.05810 209.9
[M+Na-2H]- 442.01892 193.0
[M]+ 421.04370 203.3
[M]- 421.04480 203.3
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.