CID 25306

Phenylacetic acid mustard

Structural Information

Molecular Formula

C₁₂H₁₅Cl₂NO₂

SMILES

C1=CC(=CC=C1CC(=O)O)N(CCCl)CCCl

InChI

InChI=1S/C12H15Cl2NO2/c13-5-7-15(8-6-14)11-3-1-10(2-4-11)9-12(16)17/h1-4H,5-9H2,(H,16,17)

InChIKey

RQAFMLCWWGDNLI-UHFFFAOYSA-N

Compound name

2-[4-[bis(2-chloroethyl)amino]phenyl]acetic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 30
References: 1386
Patents: 275.04797 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]+	276.055246	158.7
[M+Na]+	298.037188	165.8
[M-H]-	274.040694	161.3
[M+NH4]+	293.081793	175.9
[M+K]+	314.011128	160.9
[M+H-H2O]+	258.045230	153.9
[M+HCOO]-	320.046171	172.4
[M+CH3COO]-	334.061821	199.4
[M+Na-2H]-	296.022636	161.2
[M]+	275.04742142	163.5
[M]-	275.04851858	163.5

Literature stripe

literature stripe

Patent stripe

patents stripe