CID 6410410

5,8-dimethyl-3-(4-methyl-4-oxido-piperazin-4-ium-1-yl)-[1,2,4]triazino[5,6-b]indole

Structural Information

Molecular Formula
C16H20N6O
SMILES
CC1=CC2=C(C=C1)N(C3=C2N=NC(=N3)N4CC[N+](CC4)(C)[O-])C
InChI
InChI=1S/C16H20N6O/c1-11-4-5-13-12(10-11)14-15(20(13)2)17-16(19-18-14)21-6-8-22(3,23)9-7-21/h4-5,10H,6-9H2,1-3H3
InChIKey
RQUNFELWQKUNJR-UHFFFAOYSA-N
Compound name
5,8-dimethyl-3-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-[1,2,4]triazino[5,6-b]indole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

312.16986 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.17714 175.7
[M+Na]+ 335.15908 185.9
[M-H]- 311.16258 175.8
[M+NH4]+ 330.20368 187.2
[M+K]+ 351.13302 174.3
[M+H-H2O]+ 295.16712 168.2
[M+HCOO]- 357.16806 187.4
[M+CH3COO]- 371.18371 198.9
[M+Na-2H]- 333.14453 182.5
[M]+ 312.16931 172.6
[M]- 312.17041 172.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.