CID 3041512

1h-4,5,8a-triazaindeno(1,2,3-ef)heptalene, 2,3,5,6,7,8-hexahydro-5-methyl-

Structural Information

Molecular Formula
C16H19N3
SMILES
CN1CCCN2C3=CC=CC=C3C4=C2C1=NCCC4
InChI
InChI=1S/C16H19N3/c1-18-10-5-11-19-14-8-3-2-6-12(14)13-7-4-9-17-16(18)15(13)19/h2-3,6,8H,4-5,7,9-11H2,1H3
InChIKey
SKKSZTKTFPCPDU-UHFFFAOYSA-N
Compound name
5-methyl-1,5,7-triazatetracyclo[9.6.1.06,18.012,17]octadeca-6,11(18),12,14,16-pentaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

253.1579 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.16518 165.3
[M+Na]+ 276.14712 175.9
[M-H]- 252.15062 170.9
[M+NH4]+ 271.19172 181.2
[M+K]+ 292.12106 172.0
[M+H-H2O]+ 236.15516 159.1
[M+HCOO]- 298.15610 179.7
[M+CH3COO]- 312.17175 175.3
[M+Na-2H]- 274.13257 170.1
[M]+ 253.15735 162.0
[M]- 253.15845 162.0
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.