CID 438699

Nsc658995

Structural Information

Molecular Formula
C17H16N4O3
SMILES
CN1CCNC2=C3C=C(C=CC3=NC4=C(C=CC1=C24)[N+](=O)[O-])OC
InChI
InChI=1S/C17H16N4O3/c1-20-8-7-18-16-11-9-10(24-2)3-4-12(11)19-17-14(21(22)23)6-5-13(20)15(16)17/h3-6,9,18H,7-8H2,1-2H3
InChIKey
DETISAIMFATFMX-UHFFFAOYSA-N
Compound name
13-methoxy-6-methyl-2-nitro-6,9,17-triazatetracyclo[8.7.1.05,18.011,16]octadeca-1,3,5(18),10,12,14,16-heptaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

324.12225 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.12953 176.4
[M+Na]+ 347.11147 184.7
[M-H]- 323.11497 179.2
[M+NH4]+ 342.15607 188.1
[M+K]+ 363.08541 179.7
[M+H-H2O]+ 307.11951 171.6
[M+HCOO]- 369.12045 191.6
[M+CH3COO]- 383.13610 205.5
[M+Na-2H]- 345.09692 186.2
[M]+ 324.12170 174.6
[M]- 324.12280 174.6
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.