CID 11821034

1-[(e)-(4-chlorophenyl)methyleneamino]-2-methyl-isothiourea

Structural Information

Molecular Formula
C9H10ClN3S
SMILES
CS/C(=N\N=C\C1=CC=C(C=C1)Cl)/N
InChI
InChI=1S/C9H10ClN3S/c1-14-9(11)13-12-6-7-2-4-8(10)5-3-7/h2-6H,1H3,(H2,11,13)/b12-6+
InChIKey
KHROHJUJMJZLDF-WUXMJOGZSA-N
Compound name
methyl N'-[(E)-(4-chlorophenyl)methylideneamino]carbamimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

227.0284 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.03568 148.2
[M+Na]+ 250.01762 156.2
[M-H]- 226.02112 154.2
[M+NH4]+ 245.06222 168.1
[M+K]+ 265.99156 151.7
[M+H-H2O]+ 210.02566 142.0
[M+HCOO]- 272.02660 167.4
[M+CH3COO]- 286.04225 196.3
[M+Na-2H]- 248.00307 151.6
[M]+ 227.02785 150.7
[M]- 227.02895 150.7
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.