CID 3025306

1-(2-bromoethyl)-3-(4-chloro-1-naphthalenemethyl)urea

Structural Information

Molecular Formula
C14H14BrClN2O
SMILES
C1=CC=C2C(=C1)C(=CC=C2Cl)CNC(=O)NCCBr
InChI
InChI=1S/C14H14BrClN2O/c15-7-8-17-14(19)18-9-10-5-6-13(16)12-4-2-1-3-11(10)12/h1-6H,7-9H2,(H2,17,18,19)
InChIKey
PRJKCCJZFPPQPL-UHFFFAOYSA-N
Compound name
1-(2-bromoethyl)-3-[(4-chloronaphthalen-1-yl)methyl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

339.9978 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.00508 167.9
[M+Na]+ 362.98702 178.4
[M-H]- 338.99052 174.3
[M+NH4]+ 358.03162 186.6
[M+K]+ 378.96096 164.1
[M+H-H2O]+ 322.99506 167.0
[M+HCOO]- 384.99600 185.0
[M+CH3COO]- 399.01165 209.0
[M+Na-2H]- 360.97247 174.8
[M]+ 339.99725 188.0
[M]- 339.99835 188.0
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.