CID 2735506

1-benzyl-3-phenethyl-2-thiourea

Structural Information

Molecular Formula
C16H18N2S
SMILES
C1=CC=C(C=C1)CCNC(=S)NCC2=CC=CC=C2
InChI
InChI=1S/C16H18N2S/c19-16(18-13-15-9-5-2-6-10-15)17-12-11-14-7-3-1-4-8-14/h1-10H,11-13H2,(H2,17,18,19)
InChIKey
APEFIYZNULXWMO-UHFFFAOYSA-N
Compound name
1-benzyl-3-(2-phenylethyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

270.11908 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.12636 161.3
[M+Na]+ 293.10830 166.0
[M-H]- 269.11180 167.2
[M+NH4]+ 288.15290 177.2
[M+K]+ 309.08224 160.2
[M+H-H2O]+ 253.11634 153.2
[M+HCOO]- 315.11728 181.1
[M+CH3COO]- 329.13293 200.2
[M+Na-2H]- 291.09375 165.3
[M]+ 270.11853 160.4
[M]- 270.11963 160.4
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