CID 5204427

294851-80-2

Structural Information

Molecular Formula
C9H7ClN4OS2
SMILES
C1=CC(=CC(=C1)Cl)NC(=O)NC2=NNC(=S)S2
InChI
InChI=1S/C9H7ClN4OS2/c10-5-2-1-3-6(4-5)11-7(15)12-8-13-14-9(16)17-8/h1-4H,(H,14,16)(H2,11,12,13,15)
InChIKey
ZLGQHKIKYOECDX-UHFFFAOYSA-N
Compound name
1-(3-chlorophenyl)-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

285.97498 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.98226 156.3
[M+Na]+ 308.96420 166.3
[M-H]- 284.96770 159.9
[M+NH4]+ 304.00880 171.8
[M+K]+ 324.93814 158.4
[M+H-H2O]+ 268.97224 150.3
[M+HCOO]- 330.97318 165.3
[M+CH3COO]- 344.98883 167.3
[M+Na-2H]- 306.94965 157.3
[M]+ 285.97443 157.3
[M]- 285.97553 157.3
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.