CID 11821043

2-methyl-1-[(e)-1-(2,3,4-trichlorophenyl)ethylideneamino]isothiourea

Structural Information

Molecular Formula
C10H10Cl3N3S
SMILES
C/C(=N\N=C(\N)/SC)/C1=C(C(=C(C=C1)Cl)Cl)Cl
InChI
InChI=1S/C10H10Cl3N3S/c1-5(15-16-10(14)17-2)6-3-4-7(11)9(13)8(6)12/h3-4H,1-2H3,(H2,14,16)/b15-5+
InChIKey
ZRMRIKZHIDJTII-PJQLUOCWSA-N
Compound name
methyl N'-[(E)-1-(2,3,4-trichlorophenyl)ethylideneamino]carbamimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

308.9661 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.97338 166.7
[M+Na]+ 331.95532 175.3
[M-H]- 307.95882 171.3
[M+NH4]+ 326.99992 183.9
[M+K]+ 347.92926 169.2
[M+H-H2O]+ 291.96336 162.8
[M+HCOO]- 353.96430 173.9
[M+CH3COO]- 367.97995 211.5
[M+Na-2H]- 329.94077 165.2
[M]+ 308.96555 170.7
[M]- 308.96665 170.7
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.