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]+ 254.165176 165.3
[M+Na]+ 276.147118 175.9
[M-H]- 252.150624 170.9
[M+NH4]+ 271.191723 181.2
[M+K]+ 292.121058 172.0
[M+H-H2O]+ 236.155160 159.1
[M+HCOO]- 298.156101 179.7
[M+CH3COO]- 312.171751 175.3
[M+Na-2H]- 274.132566 170.1
[M]+ 253.15735142 162.0
[M]- 253.15844858 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.