CID 2256492

5669-45-4

Structural Information

Molecular Formula
C16H11ClN2O4S2
SMILES
CCN1C(=O)/C(=C\C2=CC=C(O2)C3=C(C=C(C=C3)[N+](=O)[O-])Cl)/SC1=S
InChI
InChI=1S/C16H11ClN2O4S2/c1-2-18-15(20)14(25-16(18)24)8-10-4-6-13(23-10)11-5-3-9(19(21)22)7-12(11)17/h3-8H,2H2,1H3/b14-8+
InChIKey
BBTWWEAYMQBAIJ-RIYZIHGNSA-N
Compound name
(5E)-5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

393.98486 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.99214 193.6
[M+Na]+ 416.97408 202.7
[M-H]- 392.97758 203.8
[M+NH4]+ 412.01868 206.9
[M+K]+ 432.94802 192.4
[M+H-H2O]+ 376.98212 193.1
[M+HCOO]- 438.98306 202.1
[M+CH3COO]- 452.99871 208.2
[M+Na-2H]- 414.95953 190.1
[M]+ 393.98431 196.5
[M]- 393.98541 196.5
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.