CID 3060581

B 865

Structural Information

Molecular Formula
C13H25BrCl3N2O4P
SMILES
C(CC(=O)OCCCNP(=O)(N(CCCl)CCCl)OCCCl)CBr
InChI
InChI=1S/C13H25BrCl3N2O4P/c14-4-1-3-13(20)22-11-2-8-18-24(21,23-12-7-17)19(9-5-15)10-6-16/h1-12H2,(H,18,21)
InChIKey
RDFHQVCMUOIOPN-UHFFFAOYSA-N
Compound name
3-[[bis(2-chloroethyl)amino-(2-chloroethoxy)phosphoryl]amino]propyl 4-bromobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

487.9801 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 488.98738 201.9
[M+Na]+ 510.96932 210.3
[M-H]- 486.97282 203.2
[M+NH4]+ 506.01392 215.8
[M+K]+ 526.94326 195.6
[M+H-H2O]+ 470.97736 199.9
[M+HCOO]- 532.97830 212.6
[M+CH3COO]- 546.99395 233.3
[M+Na-2H]- 508.95477 201.1
[M]+ 487.97955 229.3
[M]- 487.98065 229.3
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.