CID 129999

Br 384

Structural Information

Molecular Formula
C14H16BrClN2O2
SMILES
CN(CCBr)CC#CCOC(=O)NC1=CC(=CC=C1)Cl
InChI
InChI=1S/C14H16BrClN2O2/c1-18(9-7-15)8-2-3-10-20-14(19)17-13-6-4-5-12(16)11-13/h4-6,11H,7-10H2,1H3,(H,17,19)
InChIKey
SWJSAKZDVODBPF-UHFFFAOYSA-N
Compound name
4-[2-bromoethyl(methyl)amino]but-2-ynyl N-(3-chlorophenyl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

358.00836 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.01564 171.4
[M+Na]+ 380.99758 173.6
[M+NH4]+ 376.04218 172.2
[M+K]+ 396.97152 169.7
[M-H]- 357.00108 165.3
[M+Na-2H]- 378.98303 171.1
[M]+ 358.00781 168.3
[M]- 358.00891 168.3
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

No patent data available for this compound.