CID 56382

92318-13-3

Structural Information

Molecular Formula
C14H19Cl2NO3
SMILES
C1=CC(=CC=C1N(CCCl)CCCl)OCCCC(=O)O
InChI
InChI=1S/C14H19Cl2NO3/c15-7-9-17(10-8-16)12-3-5-13(6-4-12)20-11-1-2-14(18)19/h3-6H,1-2,7-11H2,(H,18,19)
InChIKey
TYQMDPHMWGNQLJ-UHFFFAOYSA-N
Compound name
4-[4-[bis(2-chloroethyl)amino]phenoxy]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

319.0742 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.08148 170.1
[M+Na]+ 342.06342 176.3
[M-H]- 318.06692 172.4
[M+NH4]+ 337.10802 185.5
[M+K]+ 358.03736 171.5
[M+H-H2O]+ 302.07146 164.8
[M+HCOO]- 364.07240 183.4
[M+CH3COO]- 378.08805 207.2
[M+Na-2H]- 340.04887 171.7
[M]+ 319.07365 177.1
[M]- 319.07475 177.1
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

patents stripe