CID 4685264

22814-95-5

Structural Information

Molecular Formula

C₁₃H₁₂ClN₃S

SMILES

C1=CC=C(C=C1)NNC(=S)NC2=CC=C(C=C2)Cl

InChI

InChI=1S/C13H12ClN3S/c14-10-6-8-11(9-7-10)15-13(18)17-16-12-4-2-1-3-5-12/h1-9,16H,(H2,15,17,18)

InChIKey

HMXMVJBDDXZYBL-UHFFFAOYSA-N

Compound name

1-anilino-3-(4-chlorophenyl)thiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 277.04404 Da
Monoisotopic Mass: 4.0
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]+	278.05132	158.6
[M+Na]+	300.03326	165.2
[M-H]-	276.03676	165.1
[M+NH4]+	295.07786	175.0
[M+K]+	316.00720	158.4
[M+H-H2O]+	260.04130	151.8
[M+HCOO]-	322.04224	175.7
[M+CH3COO]-	336.05789	169.9
[M+Na-2H]-	298.01871	163.5
[M]+	277.04349	158.6
[M]-	277.04459	158.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe