CID 205780

4-(bis(2-chloroethyl)amino)-o-toluic acid

Structural Information

Molecular Formula

C₁₂H₁₅Cl₂NO₂

SMILES

CC1=C(C=CC(=C1)N(CCCl)CCCl)C(=O)O

InChI

InChI=1S/C12H15Cl2NO2/c1-9-8-10(2-3-11(9)12(16)17)15(6-4-13)7-5-14/h2-3,8H,4-7H2,1H3,(H,16,17)

InChIKey

DMKXPQIHAAYYKG-UHFFFAOYSA-N

Compound name

4-[bis(2-chloroethyl)amino]-2-methylbenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 275.04797 Da
Monoisotopic Mass: 3.1
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]+	276.05525	158.2
[M+Na]+	298.03719	166.2
[M-H]-	274.04069	161.2
[M+NH4]+	293.08179	175.7
[M+K]+	314.01113	161.4
[M+H-H2O]+	258.04523	153.8
[M+HCOO]-	320.04617	172.0
[M+CH3COO]-	334.06182	200.6
[M+Na-2H]-	296.02264	160.1
[M]+	275.04742	163.4
[M]-	275.04852	163.4

Literature stripe

literature stripe

Patent stripe

patents stripe