CID 205003

17183-23-2

Structural Information

Molecular Formula

C₁₂H₁₅Cl₂NO₂

SMILES

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

InChI

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

InChIKey

UPHRSVSGLFZJPR-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
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]+	276.055246	158.2
[M+Na]+	298.037188	166.2
[M-H]-	274.040694	161.2
[M+NH4]+	293.081793	175.7
[M+K]+	314.011128	161.4
[M+H-H2O]+	258.045230	153.8
[M+HCOO]-	320.046171	172.0
[M+CH3COO]-	334.061821	200.6
[M+Na-2H]-	296.022636	160.1
[M]+	275.04742142	163.4
[M]-	275.04851858	163.4

Literature stripe

literature stripe

Patent stripe

patents stripe