CID 348494

22816-60-0

Structural Information

Molecular Formula
C8H8Cl2N2S
SMILES
C1=CC(=C(C=C1CSC(=N)N)Cl)Cl
InChI
InChI=1S/C8H8Cl2N2S/c9-6-2-1-5(3-7(6)10)4-13-8(11)12/h1-3H,4H2,(H3,11,12)
InChIKey
LZTCFLDZLBOLDW-UHFFFAOYSA-N
Compound name
(3,4-dichlorophenyl)methyl carbamimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

33
References

16
Patents

233.97853 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.98581 145.7
[M+Na]+ 256.96775 154.6
[M-H]- 232.97125 148.8
[M+NH4]+ 252.01235 164.8
[M+K]+ 272.94169 148.1
[M+H-H2O]+ 216.97579 142.0
[M+HCOO]- 278.97673 156.0
[M+CH3COO]- 292.99238 191.2
[M+Na-2H]- 254.95320 147.0
[M]+ 233.97798 147.1
[M]- 233.97908 147.1
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