CID 3759638

13124-09-9

Structural Information

Molecular Formula
C7H7Cl2N3S
SMILES
C1=CC(=C(C=C1NNC(=S)N)Cl)Cl
InChI
InChI=1S/C7H7Cl2N3S/c8-5-2-1-4(3-6(5)9)11-12-7(10)13/h1-3,11H,(H3,10,12,13)
InChIKey
KFDCINBRGZTQLH-UHFFFAOYSA-N
Compound name
(3,4-dichloroanilino)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

18
Patents

234.97377 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.981046 145.9
[M+Na]+ 257.962988 154.3
[M-H]- 233.966494 148.9
[M+NH4]+ 253.007593 164.5
[M+K]+ 273.936928 147.9
[M+H-H2O]+ 217.971030 141.9
[M+HCOO]- 279.971971 157.4
[M+CH3COO]- 293.987621 193.2
[M+Na-2H]- 255.948436 148.0
[M]+ 234.97322142 146.1
[M]- 234.97431858 146.1
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