CID 135524750

1-[(e)-(3,5-dichloro-2-hydroxy-phenyl)methyleneamino]-2-methyl-isothiourea

Structural Information

Molecular Formula
C9H9Cl2N3OS
SMILES
CS/C(=N\N=C\C1=C(C(=CC(=C1)Cl)Cl)O)/N
InChI
InChI=1S/C9H9Cl2N3OS/c1-16-9(12)14-13-4-5-2-6(10)3-7(11)8(5)15/h2-4,15H,1H3,(H2,12,14)/b13-4+
InChIKey
KARVAAMKAALVTF-YIXHJXPBSA-N
Compound name
methyl N'-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]carbamimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

276.98434 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.99162 158.0
[M+Na]+ 299.97356 167.2
[M-H]- 275.97706 162.6
[M+NH4]+ 295.01816 176.0
[M+K]+ 315.94750 161.1
[M+H-H2O]+ 259.98160 153.5
[M+HCOO]- 321.98254 170.8
[M+CH3COO]- 335.99819 202.6
[M+Na-2H]- 297.95901 158.9
[M]+ 276.98379 161.7
[M]- 276.98489 161.7
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.