CID 390536

Nsc688023

Structural Information

Molecular Formula
C15H17Br2N2O4P
SMILES
C1=CC=C2C(=C1)C(=O)C=C(C2=O)COP(=O)(N)N(CCBr)CCBr
InChI
InChI=1S/C15H17Br2N2O4P/c16-5-7-19(8-6-17)24(18,22)23-10-11-9-14(20)12-3-1-2-4-13(12)15(11)21/h1-4,9H,5-8,10H2,(H2,18,22)
InChIKey
ISYZCIXZTRIBDU-UHFFFAOYSA-N
Compound name
2-[[amino-[bis(2-bromoethyl)amino]phosphoryl]oxymethyl]naphthalene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

477.92926 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 478.93654 194.8
[M+Na]+ 500.91848 202.0
[M-H]- 476.92198 200.4
[M+NH4]+ 495.96308 208.2
[M+K]+ 516.89242 186.3
[M+H-H2O]+ 460.92652 197.5
[M+HCOO]- 522.92746 212.0
[M+CH3COO]- 536.94311 234.0
[M+Na-2H]- 498.90393 195.6
[M]+ 477.92871 230.0
[M]- 477.92981 230.0
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

No patent data available for this compound.