CID 162649811

Chembl4747634

Structural Information

Molecular Formula
C13H8ClN5O2S3
SMILES
C1=CC(=CC=C1NC(=S)NC2=NN=C(S2)C3=CC=C(S3)[N+](=O)[O-])Cl
InChI
InChI=1S/C13H8ClN5O2S3/c14-7-1-3-8(4-2-7)15-12(22)16-13-18-17-11(24-13)9-5-6-10(23-9)19(20)21/h1-6H,(H2,15,16,18,22)
InChIKey
YIIXOXKALVCEOG-UHFFFAOYSA-N
Compound name
1-(4-chlorophenyl)-3-[5-(5-nitrothiophen-2-yl)-1,3,4-thiadiazol-2-yl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

396.95288 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.96016 181.3
[M+Na]+ 419.94210 190.0
[M-H]- 395.94560 189.2
[M+NH4]+ 414.98670 193.4
[M+K]+ 435.91604 177.5
[M+H-H2O]+ 379.95014 179.3
[M+HCOO]- 441.95108 188.8
[M+CH3COO]- 455.96673 209.6
[M+Na-2H]- 417.92755 183.8
[M]+ 396.95233 181.7
[M]- 396.95343 181.7
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

No patent data available for this compound.