CID 96446

64508-90-3

Structural Information

Molecular Formula
C15H21Cl2NO2
SMILES
C1=CC(=CC=C1CCCCC(=O)O)N(CCCl)CCCl
InChI
InChI=1S/C15H21Cl2NO2/c16-9-11-18(12-10-17)14-7-5-13(6-8-14)3-1-2-4-15(19)20/h5-8H,1-4,9-12H2,(H,19,20)
InChIKey
YQMOTGVJXOHLKM-UHFFFAOYSA-N
Compound name
5-[4-[bis(2-chloroethyl)amino]phenyl]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

317.09494 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.10222 172.5
[M+Na]+ 340.08416 178.4
[M-H]- 316.08766 174.6
[M+NH4]+ 335.12876 188.0
[M+K]+ 356.05810 172.7
[M+H-H2O]+ 300.09220 167.1
[M+HCOO]- 362.09314 185.3
[M+CH3COO]- 376.10879 208.2
[M+Na-2H]- 338.06961 173.5
[M]+ 317.09439 178.4
[M]- 317.09549 178.4
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