CID 129999

4-((2-bromoethyl)methylamino)-2-butynyl n-(3-chlorophenyl)carbamate oxalate

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 171.2
[M+Na]+ 380.99758 182.7
[M-H]- 357.00108 174.9
[M+NH4]+ 376.04218 186.7
[M+K]+ 396.97152 169.0
[M+H-H2O]+ 341.00562 163.6
[M+HCOO]- 403.00656 186.2
[M+CH3COO]- 417.02221 217.3
[M+Na-2H]- 378.98303 174.2
[M]+ 358.00781 186.1
[M]- 358.00891 186.1
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

No patent data available for this compound.