CID 6864754

5706-78-5

Structural Information

Molecular Formula
C8H8ClN3S
SMILES
C1=CC=C(C(=C1)/C=N/NC(=S)N)Cl
InChI
InChI=1S/C8H8ClN3S/c9-7-4-2-1-3-6(7)5-11-12-8(10)13/h1-5H,(H3,10,12,13)/b11-5+
InChIKey
ZGPJVXICCFYSRT-VZUCSPMQSA-N
Compound name
[(E)-(2-chlorophenyl)methylideneamino]thiourea
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

19
Patents

213.01274 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.02002 143.4
[M+Na]+ 236.00196 151.2
[M-H]- 212.00546 148.1
[M+NH4]+ 231.04656 163.0
[M+K]+ 251.97590 146.0
[M+H-H2O]+ 196.01000 137.7
[M+HCOO]- 258.01094 161.3
[M+CH3COO]- 272.02659 191.4
[M+Na-2H]- 233.98741 146.9
[M]+ 213.01219 143.7
[M]- 213.01329 143.7
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