CID 3090626

1-benzyl-3-(1-benzylamino-2,2,2-trichloro-ethyl)-urea

Structural Information

Molecular Formula
C17H18Cl3N3O
SMILES
C1=CC=C(C=C1)CNC(C(Cl)(Cl)Cl)NC(=O)NCC2=CC=CC=C2
InChI
InChI=1S/C17H18Cl3N3O/c18-17(19,20)15(21-11-13-7-3-1-4-8-13)23-16(24)22-12-14-9-5-2-6-10-14/h1-10,15,21H,11-12H2,(H2,22,23,24)
InChIKey
YZEJRSJAGLROJQ-UHFFFAOYSA-N
Compound name
1-benzyl-3-[1-(benzylamino)-2,2,2-trichloroethyl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

385.05154 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.05882 187.2
[M+Na]+ 408.04076 191.6
[M-H]- 384.04426 191.1
[M+NH4]+ 403.08536 199.0
[M+K]+ 424.01470 184.5
[M+H-H2O]+ 368.04880 181.0
[M+HCOO]- 430.04974 195.6
[M+CH3COO]- 444.06539 219.4
[M+Na-2H]- 406.02621 190.7
[M]+ 385.05099 188.5
[M]- 385.05209 188.5
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

No patent data available for this compound.