CID 3069085

1h-3,4,6a-triazafluoranthene, 2,4,5,6-tetrahydro-4-methyl-9-propoxy-

Structural Information

Molecular Formula
C17H21N3O
SMILES
CCCOC1=CC2=C(C=C1)N3CCN(C4=NCCC2=C43)C
InChI
InChI=1S/C17H21N3O/c1-3-10-21-12-4-5-15-14(11-12)13-6-7-18-17-16(13)20(15)9-8-19(17)2/h4-5,11H,3,6-10H2,1-2H3
InChIKey
SKUWFSYALUMHKB-UHFFFAOYSA-N
Compound name
4-methyl-12-propoxy-1,4,6-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,9(16),10(15),11,13-pentaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

283.16846 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.17574 168.6
[M+Na]+ 306.15768 177.8
[M-H]- 282.16118 170.0
[M+NH4]+ 301.20228 185.8
[M+K]+ 322.13162 172.3
[M+H-H2O]+ 266.16572 159.1
[M+HCOO]- 328.16666 183.7
[M+CH3COO]- 342.18231 179.2
[M+Na-2H]- 304.14313 173.6
[M]+ 283.16791 171.5
[M]- 283.16901 171.5
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.