CID 305333

Nsc202100

Structural Information

Molecular Formula
C14H11N3O5
SMILES
C1=CC2=C(C=CC3=C2C(=C1)C(=O)N(C3=O)NCCO)[N+](=O)[O-]
InChI
InChI=1S/C14H11N3O5/c18-7-6-15-16-13(19)9-3-1-2-8-11(17(21)22)5-4-10(12(8)9)14(16)20/h1-5,15,18H,6-7H2
InChIKey
WNRXHVDAVJMDMM-UHFFFAOYSA-N
Compound name
2-(2-hydroxyethylamino)-6-nitrobenzo[de]isoquinoline-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

301.0699 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.07718 161.2
[M+Na]+ 324.05912 168.2
[M-H]- 300.06262 163.4
[M+NH4]+ 319.10372 175.3
[M+K]+ 340.03306 160.4
[M+H-H2O]+ 284.06716 158.0
[M+HCOO]- 346.06810 180.7
[M+CH3COO]- 360.08375 200.5
[M+Na-2H]- 322.04457 170.3
[M]+ 301.06935 160.8
[M]- 301.07045 160.8
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.