CID 3060582

B 864

Structural Information

Molecular Formula
C17H25Cl4N2O4P
SMILES
C1=CC=C(C=C1)C(C(=O)OCCCNP(=O)(N(CCCl)CCCl)OCCCl)Cl
InChI
InChI=1S/C17H25Cl4N2O4P/c18-7-11-23(12-8-19)28(25,27-14-9-20)22-10-4-13-26-17(24)16(21)15-5-2-1-3-6-15/h1-3,5-6,16H,4,7-14H2,(H,22,25)
InChIKey
SDLXLIWSNJQSGW-UHFFFAOYSA-N
Compound name
3-[[bis(2-chloroethyl)amino-(2-chloroethoxy)phosphoryl]amino]propyl 2-chloro-2-phenylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

492.0306 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 493.03788 203.4
[M+Na]+ 515.01982 207.0
[M-H]- 491.02332 203.8
[M+NH4]+ 510.06442 212.9
[M+K]+ 530.99376 202.2
[M+H-H2O]+ 475.02786 196.8
[M+HCOO]- 537.02880 210.6
[M+CH3COO]- 551.04445 238.4
[M+Na-2H]- 513.00527 200.4
[M]+ 492.03005 212.7
[M]- 492.03115 212.7
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.