CID 2708

Chlorambucil

Structural Information

Molecular Formula
C14H19Cl2NO2
SMILES
C1=CC(=CC=C1CCCC(=O)O)N(CCCl)CCCl
InChI
InChI=1S/C14H19Cl2NO2/c15-8-10-17(11-9-16)13-6-4-12(5-7-13)2-1-3-14(18)19/h4-7H,1-3,8-11H2,(H,18,19)
InChIKey
JCKYGMPEJWAADB-UHFFFAOYSA-N
Compound name
4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

4643
References

58243
Patents

303.07928 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.08656 167.9
[M+Na]+ 326.06850 174.2
[M-H]- 302.07200 170.2
[M+NH4]+ 321.11310 184.0
[M+K]+ 342.04244 168.8
[M+H-H2O]+ 286.07654 162.7
[M+HCOO]- 348.07748 181.0
[M+CH3COO]- 362.09313 205.3
[M+Na-2H]- 324.05395 169.4
[M]+ 303.07873 173.4
[M]- 303.07983 173.4
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.