CID 116989

71042-70-1

Structural Information

Molecular Formula
C17H32ClNO4
SMILES
CCCCOC(=O)CCN(CCCCl)CCC(=O)OCCCC
InChI
InChI=1S/C17H32ClNO4/c1-3-5-14-22-16(20)8-12-19(11-7-10-18)13-9-17(21)23-15-6-4-2/h3-15H2,1-2H3
InChIKey
NLSRZAHCPQNPSJ-UHFFFAOYSA-N
Compound name
butyl 3-[(3-butoxy-3-oxopropyl)-(3-chloropropyl)amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

349.202 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.20928 188.2
[M+Na]+ 372.19122 191.2
[M-H]- 348.19472 188.1
[M+NH4]+ 367.23582 202.7
[M+K]+ 388.16516 188.9
[M+H-H2O]+ 332.19926 181.8
[M+HCOO]- 394.20020 205.0
[M+CH3COO]- 408.21585 218.4
[M+Na-2H]- 370.17667 186.3
[M]+ 349.20145 199.1
[M]- 349.20255 199.1
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.