CID 668300

726-25-0

Structural Information

Molecular Formula
C14H14N2S
SMILES
C1=CC=C(C=C1)CNC(=S)NC2=CC=CC=C2
InChI
InChI=1S/C14H14N2S/c17-14(16-13-9-5-2-6-10-13)15-11-12-7-3-1-4-8-12/h1-10H,11H2,(H2,15,16,17)
InChIKey
NXCBDDGSOXJEFZ-UHFFFAOYSA-N
Compound name
1-benzyl-3-phenylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

187
Patents

242.08777 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.09505 152.7
[M+Na]+ 265.07699 158.2
[M-H]- 241.08049 159.0
[M+NH4]+ 260.12159 169.7
[M+K]+ 281.05093 152.9
[M+H-H2O]+ 225.08503 145.0
[M+HCOO]- 287.08597 173.1
[M+CH3COO]- 301.10162 194.2
[M+Na-2H]- 263.06244 157.7
[M]+ 242.08722 151.1
[M]- 242.08832 151.1
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