CID 707050

42135-76-2

Structural Information

Molecular Formula
C7H8ClN3S
SMILES
C1=CC(=CC(=C1)Cl)NC(=S)NN
InChI
InChI=1S/C7H8ClN3S/c8-5-2-1-3-6(4-5)10-7(12)11-9/h1-4H,9H2,(H2,10,11,12)
InChIKey
YUSLJYYTYKWSHL-UHFFFAOYSA-N
Compound name
1-amino-3-(3-chlorophenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

14
Patents

201.01274 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 202.020016 139.3
[M+Na]+ 224.001958 146.8
[M-H]- 200.005464 142.7
[M+NH4]+ 219.046563 158.8
[M+K]+ 239.975898 141.6
[M+H-H2O]+ 184.010000 134.1
[M+HCOO]- 246.010941 155.9
[M+CH3COO]- 260.026591 186.8
[M+Na-2H]- 221.987406 143.0
[M]+ 201.01219142 138.1
[M]- 201.01328858 138.1
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