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

literature stripe

Patent stripe

patents stripe