CID 3074302

156032-71-2

Structural Information

Molecular Formula
C17H16N4O2
SMILES
CN1C2=C(CNC(C3=CC=CN32)C4=CC5=C(C=C4)OCO5)C=N1
InChI
InChI=1S/C17H16N4O2/c1-20-17-12(9-19-20)8-18-16(13-3-2-6-21(13)17)11-4-5-14-15(7-11)23-10-22-14/h2-7,9,16,18H,8,10H2,1H3
InChIKey
GXTXKDKRQVNZTL-UHFFFAOYSA-N
Compound name
9-(1,3-benzodioxol-5-yl)-3-methyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

308.12732 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.134596 168.8
[M+Na]+ 331.116538 179.7
[M-H]- 307.120044 176.4
[M+NH4]+ 326.161143 182.8
[M+K]+ 347.090478 177.7
[M+H-H2O]+ 291.124580 160.9
[M+HCOO]- 353.125521 184.0
[M+CH3COO]- 367.141171 180.0
[M+Na-2H]- 329.101986 169.6
[M]+ 308.12677142 169.3
[M]- 308.12786858 169.3
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.