CID 2731043

3-(4-chlorophenyl)-1,1-dimethyl-2-thiourea

Structural Information

Molecular Formula
C9H11ClN2S
SMILES
CN(C)C(=S)NC1=CC=C(C=C1)Cl
InChI
InChI=1S/C9H11ClN2S/c1-12(2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13)
InChIKey
FWGDAHLBEXSAPT-UHFFFAOYSA-N
Compound name
3-(4-chlorophenyl)-1,1-dimethylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

13
Patents

214.03314 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.04042 144.3
[M+Na]+ 237.02236 152.0
[M-H]- 213.02586 149.6
[M+NH4]+ 232.06696 164.6
[M+K]+ 252.99630 148.2
[M+H-H2O]+ 197.03040 138.9
[M+HCOO]- 259.03134 160.4
[M+CH3COO]- 273.04699 191.8
[M+Na-2H]- 235.00781 146.8
[M]+ 214.03259 146.9
[M]- 214.03369 146.9
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