CID 129998

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

Structural Information

Molecular Formula
C14H16Cl2N2O2
SMILES
CN(CCCl)CC#CCOC(=O)NC1=CC(=CC=C1)Cl
InChI
InChI=1S/C14H16Cl2N2O2/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
UAJSBXOPWFLIRI-UHFFFAOYSA-N
Compound name
4-[2-chloroethyl(methyl)amino]but-2-ynyl N-(3-chlorophenyl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

314.05887 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.06615 171.2
[M+Na]+ 337.04809 180.2
[M-H]- 313.05159 173.4
[M+NH4]+ 332.09269 185.5
[M+K]+ 353.02203 174.0
[M+H-H2O]+ 297.05613 159.8
[M+HCOO]- 359.05707 181.9
[M+CH3COO]- 373.07272 213.7
[M+Na-2H]- 335.03354 172.5
[M]+ 314.05832 170.8
[M]- 314.05942 170.8
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.