CID 722776

N-(2,6-dichlorophenyl)thiourea

Structural Information

Molecular Formula
C7H6Cl2N2S
SMILES
C1=CC(=C(C(=C1)Cl)NC(=S)N)Cl
InChI
InChI=1S/C7H6Cl2N2S/c8-4-2-1-3-5(9)6(4)11-7(10)12/h1-3H,(H3,10,11,12)
InChIKey
KUQHRGMPBWZVQR-UHFFFAOYSA-N
Compound name
(2,6-dichlorophenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

126
Patents

219.96288 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.97016 141.3
[M+Na]+ 242.95210 150.7
[M-H]- 218.95560 144.6
[M+NH4]+ 237.99670 161.0
[M+K]+ 258.92604 144.3
[M+H-H2O]+ 202.96014 137.8
[M+HCOO]- 264.96108 151.9
[M+CH3COO]- 278.97673 188.2
[M+Na-2H]- 240.93755 143.1
[M]+ 219.96233 142.3
[M]- 219.96343 142.3
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