CID 18333

Anthranilic acid, n,n-bis(2-chloroethyl)-

Structural Information

Molecular Formula

C₁₁H₁₃Cl₂NO₂

SMILES

C1=CC=C(C(=C1)C(=O)O)N(CCCl)CCCl

InChI

InChI=1S/C11H13Cl2NO2/c12-5-7-14(8-6-13)10-4-2-1-3-9(10)11(15)16/h1-4H,5-8H2,(H,15,16)

InChIKey

UXUKWLCXNDMFIX-UHFFFAOYSA-N

Compound name

2-[bis(2-chloroethyl)amino]benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 17
Patents: 261.03235 Da
Monoisotopic Mass: 2.9
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]+	262.03963	154.0
[M+Na]+	284.02157	161.6
[M-H]-	260.02507	156.8
[M+NH4]+	279.06617	171.8
[M+K]+	299.99551	156.9
[M+H-H2O]+	244.02961	149.5
[M+HCOO]-	306.03055	168.1
[M+CH3COO]-	320.04620	196.5
[M+Na-2H]-	282.00702	157.1
[M]+	261.03180	158.5
[M]-	261.03290	158.5

Literature stripe

literature stripe

Patent stripe

patents stripe