CID 686508

1-phenyl-3-(2,6-xylyl)-2-thiourea

Structural Information

Molecular Formula
C15H16N2S
SMILES
CC1=C(C(=CC=C1)C)NC(=S)NC2=CC=CC=C2
InChI
InChI=1S/C15H16N2S/c1-11-7-6-8-12(2)14(11)17-15(18)16-13-9-4-3-5-10-13/h3-10H,1-2H3,(H2,16,17,18)
InChIKey
FXEJNAAFZARADY-UHFFFAOYSA-N
Compound name
1-(2,6-dimethylphenyl)-3-phenylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

256.10342 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.11070 157.5
[M+Na]+ 279.09264 164.4
[M-H]- 255.09614 164.4
[M+NH4]+ 274.13724 174.6
[M+K]+ 295.06658 158.9
[M+H-H2O]+ 239.10068 150.0
[M+HCOO]- 301.10162 177.5
[M+CH3COO]- 315.11727 199.5
[M+Na-2H]- 277.07809 160.5
[M]+ 256.10287 157.1
[M]- 256.10397 157.1
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