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]+ 286.982256 156.3
[M+Na]+ 308.964198 166.3
[M-H]- 284.967704 159.9
[M+NH4]+ 304.008803 171.8
[M+K]+ 324.938138 158.4
[M+H-H2O]+ 268.972240 150.3
[M+HCOO]- 330.973181 165.3
[M+CH3COO]- 344.988831 167.3
[M+Na-2H]- 306.949646 157.3
[M]+ 285.97443142 157.3
[M]- 285.97552858 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.