CID 18654

Beta-p-n-di(beta-chloroethyl)aminophenylbutyric acid hydrochloride

Structural Information

Molecular Formula
C14H19Cl2NO2
SMILES
CC(CC1=CC=C(C=C1)N(CCCl)CCCl)C(=O)O
InChI
InChI=1S/C14H19Cl2NO2/c1-11(14(18)19)10-12-2-4-13(5-3-12)17(8-6-15)9-7-16/h2-5,11H,6-10H2,1H3,(H,18,19)
InChIKey
URCUBXQBCIUXKY-UHFFFAOYSA-N
Compound name
3-[4-[bis(2-chloroethyl)amino]phenyl]-2-methylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

303.07928 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.08656 167.6
[M+Na]+ 326.06850 173.6
[M-H]- 302.07200 170.0
[M+NH4]+ 321.11310 183.6
[M+K]+ 342.04244 168.7
[M+H-H2O]+ 286.07654 162.6
[M+HCOO]- 348.07748 179.7
[M+CH3COO]- 362.09313 206.1
[M+Na-2H]- 324.05395 167.9
[M]+ 303.07873 172.6
[M]- 303.07983 172.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe