CID 24834280

97139-46-3

Structural Information

Molecular Formula
C15H21Cl2N4O5P
SMILES
C1COP(NC1N(C(=O)NC(=O)C2=CCC(=O)C=C2)O)N(CCCl)CCCl
InChI
InChI=1S/C15H21Cl2N4O5P/c16-6-8-20(9-7-17)27-19-13(5-10-26-27)21(25)15(24)18-14(23)11-1-3-12(22)4-2-11/h1-3,13,19,25H,4-10H2,(H,18,23,24)
InChIKey
GYUFDXNQYRDPGT-UHFFFAOYSA-N
Compound name
N-[[2-[bis(2-chloroethyl)amino]-1,3,2-oxazaphosphinan-4-yl]-hydroxycarbamoyl]-4-oxocyclohexa-1,5-diene-1-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

438.06265 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.06993 194.3
[M+Na]+ 461.05187 195.7
[M-H]- 437.05537 197.5
[M+NH4]+ 456.09647 201.5
[M+K]+ 477.02581 194.1
[M+H-H2O]+ 421.05991 184.7
[M+HCOO]- 483.06085 207.0
[M+CH3COO]- 497.07650 231.4
[M+Na-2H]- 459.03732 190.3
[M]+ 438.06210 195.2
[M]- 438.06320 195.2
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.