CID 3001991

1-(4-chlorobenzyl)-1-methyl-3-phenyl-2-thiourea

Structural Information

Molecular Formula
C15H15ClN2S
SMILES
CN(CC1=CC=C(C=C1)Cl)C(=S)NC2=CC=CC=C2
InChI
InChI=1S/C15H15ClN2S/c1-18(11-12-7-9-13(16)10-8-12)15(19)17-14-5-3-2-4-6-14/h2-10H,11H2,1H3,(H,17,19)
InChIKey
KXRDEIRZJUMFDV-UHFFFAOYSA-N
Compound name
1-[(4-chlorophenyl)methyl]-1-methyl-3-phenylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

290.06445 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.07173 164.8
[M+Na]+ 313.05367 171.5
[M-H]- 289.05717 172.6
[M+NH4]+ 308.09827 181.7
[M+K]+ 329.02761 165.7
[M+H-H2O]+ 273.06171 157.7
[M+HCOO]- 335.06265 180.7
[M+CH3COO]- 349.07830 205.3
[M+Na-2H]- 311.03912 167.3
[M]+ 290.06390 167.4
[M]- 290.06500 167.4
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