CID 2060381

312935-62-9

Structural Information

Molecular Formula
C21H14N2O4S2
SMILES
CC1=CC(=CC=C1)N2C(=O)/C(=C/C3=CC=C(O3)C4=CC=CC=C4[N+](=O)[O-])/SC2=S
InChI
InChI=1S/C21H14N2O4S2/c1-13-5-4-6-14(11-13)22-20(24)19(29-21(22)28)12-15-9-10-18(27-15)16-7-2-3-8-17(16)23(25)26/h2-12H,1H3/b19-12-
InChIKey
IWFOBOJCBLNLGU-UNOMPAQXSA-N
Compound name
(5Z)-3-(3-methylphenyl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

422.0395 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.04678 201.9
[M+Na]+ 445.02872 210.0
[M-H]- 421.03222 215.0
[M+NH4]+ 440.07332 212.8
[M+K]+ 461.00266 199.5
[M+H-H2O]+ 405.03676 199.4
[M+HCOO]- 467.03770 215.0
[M+CH3COO]- 481.05335 215.5
[M+Na-2H]- 443.01417 198.8
[M]+ 422.03895 202.2
[M]- 422.04005 202.2
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.