CID 123850

Nbd-pe

Structural Information

Molecular Formula
C11H15N4O9P
SMILES
C1=C(C2=NON=C2C(=C1)[N+](=O)[O-])NCCOP(=O)(O)OCC(CO)O
InChI
InChI=1S/C11H15N4O9P/c16-5-7(17)6-23-25(20,21)22-4-3-12-8-1-2-9(15(18)19)11-10(8)13-24-14-11/h1-2,7,12,16-17H,3-6H2,(H,20,21)
InChIKey
IIAMEYUVJZGTTM-UHFFFAOYSA-N
Compound name
2,3-dihydroxypropyl 2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

113
References

37
Patents

378.05768 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.06496 173.9
[M+Na]+ 401.04690 180.3
[M+NH4]+ 396.09150 174.9
[M+K]+ 417.02084 185.9
[M-H]- 377.05040 171.6
[M+Na-2H]- 399.03235 173.2
[M]+ 378.05713 173.2
[M]- 378.05823 173.2
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

patents stripe