CID 1810302

4-(3,4-dichlorophenyl)-3-thiosemicarbazide

Structural Information

Molecular Formula

C₇H₇Cl₂N₃S

SMILES

C1=CC(=C(C=C1NC(=S)NN)Cl)Cl

InChI

InChI=1S/C7H7Cl2N3S/c8-5-2-1-4(3-6(5)9)11-7(13)12-10/h1-3H,10H2,(H2,11,12,13)

InChIKey

QGZUHVBYSLKJHG-UHFFFAOYSA-N

Compound name

1-amino-3-(3,4-dichlorophenyl)thiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 13
Patents: 234.97377 Da
Monoisotopic Mass: 2.8
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]+	235.981046	146.1
[M+Na]+	257.962988	154.7
[M-H]-	233.966494	149.3
[M+NH4]+	253.007593	164.9
[M+K]+	273.936928	148.2
[M+H-H2O]+	217.971030	142.2
[M+HCOO]-	279.971971	157.7
[M+CH3COO]-	293.987621	192.6
[M+Na-2H]-	255.948436	148.3
[M]+	234.97322142	146.3
[M]-	234.97431858	146.3

Literature stripe

literature stripe

Patent stripe

patents stripe