CID 385365

Nsc676514

Structural Information

Molecular Formula
C19H16N6O4
SMILES
C1=CC=C2C(=C1)C(=C3C(=N2)C=CC=C3[N+](=O)[O-])NCCCN4C=CN=C4[N+](=O)[O-]
InChI
InChI=1S/C19H16N6O4/c26-24(27)16-8-3-7-15-17(16)18(13-5-1-2-6-14(13)22-15)20-9-4-11-23-12-10-21-19(23)25(28)29/h1-3,5-8,10,12H,4,9,11H2,(H,20,22)
InChIKey
PFUFOXKNRLGMSL-UHFFFAOYSA-N
Compound name
1-nitro-N-[3-(2-nitroimidazol-1-yl)propyl]acridin-9-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

392.1233 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.13058 186.0
[M+Na]+ 415.11252 190.5
[M-H]- 391.11602 191.1
[M+NH4]+ 410.15712 193.7
[M+K]+ 431.08646 177.0
[M+H-H2O]+ 375.12056 183.2
[M+HCOO]- 437.12150 207.6
[M+CH3COO]- 451.13715 213.2
[M+Na-2H]- 413.09797 198.0
[M]+ 392.12275 184.8
[M]- 392.12385 184.8
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.