CID 3036231

Wl 34

Structural Information

Molecular Formula
C9H12ClN3S
SMILES
C1=CC=C(C(=C1)CCN(C(=S)N)N)Cl
InChI
InChI=1S/C9H12ClN3S/c10-8-4-2-1-3-7(8)5-6-13(12)9(11)14/h1-4H,5-6,12H2,(H2,11,14)
InChIKey
CEULINRDXMJGKE-UHFFFAOYSA-N
Compound name
1-amino-1-[2-(2-chlorophenyl)ethyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

229.04405 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.05133 148.9
[M+Na]+ 252.03327 155.6
[M-H]- 228.03677 152.9
[M+NH4]+ 247.07787 167.5
[M+K]+ 268.00721 150.9
[M+H-H2O]+ 212.04131 143.0
[M+HCOO]- 274.04225 164.7
[M+CH3COO]- 288.05790 196.2
[M+Na-2H]- 250.01872 149.8
[M]+ 229.04350 148.8
[M]- 229.04460 148.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.