CID 487524

2-ethyl-1,3-diphenyl-isothiourea

Structural Information

Molecular Formula
C15H16N2S
SMILES
CCSC(=NC1=CC=CC=C1)NC2=CC=CC=C2
InChI
InChI=1S/C15H16N2S/c1-2-18-15(16-13-9-5-3-6-10-13)17-14-11-7-4-8-12-14/h3-12H,2H2,1H3,(H,16,17)
InChIKey
MPEOQDWRNNKKCP-UHFFFAOYSA-N
Compound name
ethyl N,N'-diphenylcarbamimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

2
Patents

256.10342 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.11070 157.7
[M+Na]+ 279.09264 163.3
[M-H]- 255.09614 165.3
[M+NH4]+ 274.13724 175.0
[M+K]+ 295.06658 158.7
[M+H-H2O]+ 239.10068 149.5
[M+HCOO]- 301.10162 179.3
[M+CH3COO]- 315.11727 199.1
[M+Na-2H]- 277.07809 162.5
[M]+ 256.10287 158.2
[M]- 256.10397 158.2
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