CID 5851426

Chembl444807

Structural Information

Molecular Formula
C16H9ClN2O3S3
SMILES
C1=CC(=CC=C1SC2=C(C=C(C=C2)[N+](=O)[O-])/C=C\3/C(=O)NC(=S)S3)Cl
InChI
InChI=1S/C16H9ClN2O3S3/c17-10-1-4-12(5-2-10)24-13-6-3-11(19(21)22)7-9(13)8-14-15(20)18-16(23)25-14/h1-8H,(H,18,20,23)/b14-8-
InChIKey
RVEPOYQRHGOYMW-ZSOIEALJSA-N
Compound name
(5Z)-5-[[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

3
Patents

407.94638 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.95366 188.2
[M+Na]+ 430.93560 195.5
[M-H]- 406.93910 194.4
[M+NH4]+ 425.98020 199.0
[M+K]+ 446.90954 180.8
[M+H-H2O]+ 390.94364 186.9
[M+HCOO]- 452.94458 189.3
[M+CH3COO]- 466.96023 207.2
[M+Na-2H]- 428.92105 186.6
[M]+ 407.94583 185.3
[M]- 407.94693 185.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe