CID 32676

Benzoic acid, m-(bis(2-chloroethyl)amino)-, 2-(diethylamino)ethyl ester

Structural Information

Molecular Formula
C17H26Cl2N2O2
SMILES
CCN(CC)CCOC(=O)C1=CC=CC=C1N(CCCl)CCCl
InChI
InChI=1S/C17H26Cl2N2O2/c1-3-20(4-2)13-14-23-17(22)15-7-5-6-8-16(15)21(11-9-18)12-10-19/h5-8H,3-4,9-14H2,1-2H3
InChIKey
FNBAPWOLPLMSLI-UHFFFAOYSA-N
Compound name
2-(diethylamino)ethyl 2-[bis(2-chloroethyl)amino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

360.13715 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.14443 187.1
[M+Na]+ 383.12637 191.9
[M-H]- 359.12987 191.6
[M+NH4]+ 378.17097 201.9
[M+K]+ 399.10031 188.0
[M+H-H2O]+ 343.13441 180.4
[M+HCOO]- 405.13535 202.2
[M+CH3COO]- 419.15100 224.0
[M+Na-2H]- 381.11182 186.9
[M]+ 360.13660 196.1
[M]- 360.13770 196.1
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.