CID 129999

Carbamic acid, (3-chlorophenyl)-, 4-((2-bromoethyl)methylamino)-2-butynyl ester, ethanedioate (1:1)

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

5
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

patents stripe