CID 24847474

97139-72-5

Structural Information

Molecular Formula
C14H21Cl2N4O4P
SMILES
C1COP(NC1N(C(=O)NC2=CCC(=O)C=C2)O)N(CCCl)CCCl
InChI
InChI=1S/C14H21Cl2N4O4P/c15-6-8-19(9-7-16)25-18-13(5-10-24-25)20(23)14(22)17-11-1-3-12(21)4-2-11/h1-3,13,18,23H,4-10H2,(H,17,22)
InChIKey
QKJADYLSXARCAU-UHFFFAOYSA-N
Compound name
1-[2-[bis(2-chloroethyl)amino]-1,3,2-oxazaphosphinan-4-yl]-1-hydroxy-3-(4-oxocyclohexa-1,5-dien-1-yl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

410.06775 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.07503 189.9
[M+Na]+ 433.05697 191.7
[M-H]- 409.06047 192.9
[M+NH4]+ 428.10157 198.2
[M+K]+ 449.03091 189.5
[M+H-H2O]+ 393.06501 180.1
[M+HCOO]- 455.06595 203.3
[M+CH3COO]- 469.08160 226.7
[M+Na-2H]- 431.04242 186.9
[M]+ 410.06720 190.2
[M]- 410.06830 190.2
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.