CID 99656

92700-02-2

Structural Information

Molecular Formula
C15H21Cl2NO3
SMILES
C1=CC(=CC=C1N(CCCl)CCCl)OCCCCC(=O)O
InChI
InChI=1S/C15H21Cl2NO3/c16-8-10-18(11-9-17)13-4-6-14(7-5-13)21-12-2-1-3-15(19)20/h4-7H,1-3,8-12H2,(H,19,20)
InChIKey
BVLNFTAVPDUETK-UHFFFAOYSA-N
Compound name
5-[4-[bis(2-chloroethyl)amino]phenoxy]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

333.08984 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.09712 174.4
[M+Na]+ 356.07906 185.5
[M+NH4]+ 351.12366 181.1
[M+K]+ 372.05300 178.1
[M-H]- 332.08256 175.4
[M+Na-2H]- 354.06451 178.9
[M]+ 333.08929 176.6
[M]- 333.09039 176.6
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

No patent data available for this compound.