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 174.7
[M+Na]+ 356.07906 180.4
[M-H]- 332.08256 176.8
[M+NH4]+ 351.12366 189.5
[M+K]+ 372.05300 175.4
[M+H-H2O]+ 316.08710 169.1
[M+HCOO]- 378.08804 187.7
[M+CH3COO]- 392.10369 210.1
[M+Na-2H]- 354.06451 175.8
[M]+ 333.08929 182.0
[M]- 333.09039 182.0
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.