CID 854305

3-[(3,4-dimethoxyphenyl)methyl]-1-phenylthiourea

Structural Information

Molecular Formula
C16H18N2O2S
SMILES
COC1=C(C=C(C=C1)CNC(=S)NC2=CC=CC=C2)OC
InChI
InChI=1S/C16H18N2O2S/c1-19-14-9-8-12(10-15(14)20-2)11-17-16(21)18-13-6-4-3-5-7-13/h3-10H,11H2,1-2H3,(H2,17,18,21)
InChIKey
HZCXHDAACDHHKN-UHFFFAOYSA-N
Compound name
1-[(3,4-dimethoxyphenyl)methyl]-3-phenylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

302.1089 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.11618 169.0
[M+Na]+ 325.09812 174.9
[M-H]- 301.10162 175.5
[M+NH4]+ 320.14272 183.9
[M+K]+ 341.07206 170.3
[M+H-H2O]+ 285.10616 160.6
[M+HCOO]- 347.10710 189.0
[M+CH3COO]- 361.12275 206.7
[M+Na-2H]- 323.08357 171.6
[M]+ 302.10835 171.6
[M]- 302.10945 171.6
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

patents stripe