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: 13
Patents: 234.97377 Da
Monoisotopic Mass: 2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	235.98105	145.9
[M+Na]+	257.96299	154.3
[M-H]-	233.96649	148.9
[M+NH4]+	253.00759	164.5
[M+K]+	273.93693	147.9
[M+H-H2O]+	217.97103	141.9
[M+HCOO]-	279.97197	157.4
[M+CH3COO]-	293.98762	193.2
[M+Na-2H]-	255.94844	148.0
[M]+	234.97322	146.1
[M]-	234.97432	146.1

Literature stripe

literature stripe

Patent stripe

patents stripe