CID 96080

92019-83-5

Structural Information

Molecular Formula

C₁₃H₁₇Cl₂NO₃

SMILES

C1=CC(=CC=C1N(CCCl)CCCl)OCCC(=O)O

InChI

InChI=1S/C13H17Cl2NO3/c14-6-8-16(9-7-15)11-1-3-12(4-2-11)19-10-5-13(17)18/h1-4H,5-10H2,(H,17,18)

InChIKey

AAVIPUSYYJOCPI-UHFFFAOYSA-N

Compound name

3-[4-[bis(2-chloroethyl)amino]phenoxy]propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 13
Patents: 305.05856 Da
Monoisotopic Mass: 2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	306.065836	165.5
[M+Na]+	328.047778	172.1
[M-H]-	304.051284	168.0
[M+NH4]+	323.092383	181.4
[M+K]+	344.021718	167.6
[M+H-H2O]+	288.055820	160.4
[M+HCOO]-	350.056761	179.2
[M+CH3COO]-	364.072411	204.3
[M+Na-2H]-	326.033226	167.7
[M]+	305.05801142	172.1
[M]-	305.05910858	172.1

Literature stripe

literature stripe

Patent stripe

patents stripe