CID 5123519

4-(4-chlorophenyl)-1-(phenylsulfonyl)-3-thiosemicarbazide

Structural Information

Molecular Formula
C13H12ClN3O2S2
SMILES
C1=CC=C(C=C1)S(=O)(=O)NNC(=S)NC2=CC=C(C=C2)Cl
InChI
InChI=1S/C13H12ClN3O2S2/c14-10-6-8-11(9-7-10)15-13(20)16-17-21(18,19)12-4-2-1-3-5-12/h1-9,17H,(H2,15,16,20)
InChIKey
PXYDPFBGFBKQRV-UHFFFAOYSA-N
Compound name
1-(benzenesulfonamido)-3-(4-chlorophenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

341.00595 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.01323 171.5
[M+Na]+ 363.99517 178.2
[M-H]- 339.99867 177.6
[M+NH4]+ 359.03977 185.1
[M+K]+ 379.96911 170.2
[M+H-H2O]+ 324.00321 164.9
[M+HCOO]- 386.00415 182.0
[M+CH3COO]- 400.01980 208.6
[M+Na-2H]- 361.98062 176.2
[M]+ 341.00540 172.8
[M]- 341.00650 172.8
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.