CID 128519

104233-81-0

Structural Information

Molecular Formula
C14H23Cl2NO7P2
SMILES
C1=CC(=CC=C1CCCC(O)(P(=O)(O)O)P(=O)(O)O)N(CCCl)CCCl
InChI
InChI=1S/C14H23Cl2NO7P2/c15-8-10-17(11-9-16)13-5-3-12(4-6-13)2-1-7-14(18,25(19,20)21)26(22,23)24/h3-6,18H,1-2,7-11H2,(H2,19,20,21)(H2,22,23,24)
InChIKey
JHBMGZJQVAIXNT-UHFFFAOYSA-N
Compound name
[4-[4-[bis(2-chloroethyl)amino]phenyl]-1-hydroxy-1-phosphonobutyl]phosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

21
Patents

449.03268 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 450.03996 194.2
[M+Na]+ 472.02190 198.4
[M-H]- 448.02540 190.5
[M+NH4]+ 467.06650 202.9
[M+K]+ 487.99584 194.3
[M+H-H2O]+ 432.02994 186.5
[M+HCOO]- 494.03088 209.3
[M+CH3COO]- 508.04653 220.2
[M+Na-2H]- 470.00735 195.4
[M]+ 449.03213 200.1
[M]- 449.03323 200.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe