CID 129445

106871-13-0

Structural Information

Molecular Formula
C12H19Cl2NO7P2
SMILES
CC1=C(C=C(C=C1)C(O)(P(=O)(O)O)P(=O)(O)O)N(CCCl)CCCl
InChI
InChI=1S/C12H19Cl2NO7P2/c1-9-2-3-10(8-11(9)15(6-4-13)7-5-14)12(16,23(17,18)19)24(20,21)22/h2-3,8,16H,4-7H2,1H3,(H2,17,18,19)(H2,20,21,22)
InChIKey
SBZOGCANHKAYKV-UHFFFAOYSA-N
Compound name
[[3-[bis(2-chloroethyl)amino]-4-methylphenyl]-hydroxy-phosphonomethyl]phosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

8
Patents

421.00137 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.00865 184.8
[M+Na]+ 443.99059 190.6
[M-H]- 419.99409 181.8
[M+NH4]+ 439.03519 194.9
[M+K]+ 459.96453 187.1
[M+H-H2O]+ 403.99863 177.8
[M+HCOO]- 465.99957 200.6
[M+CH3COO]- 480.01522 215.8
[M+Na-2H]- 441.97604 186.4
[M]+ 421.00082 190.4
[M]- 421.00192 190.4
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

No patent data available for this compound.