CID 5271112

5-methyl-n-octadecyl-[1,2,4]triazino[5,6-b]indol-3-amine

Structural Information

Molecular Formula
C28H45N5
SMILES
CCCCCCCCCCCCCCCCCCNC1=NC2=C(C3=CC=CC=C3N2C)N=N1
InChI
InChI=1S/C28H45N5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-29-28-30-27-26(31-32-28)24-21-18-19-22-25(24)33(27)2/h18-19,21-22H,3-17,20,23H2,1-2H3,(H,29,30,32)
InChIKey
AVPWQRYBXVBMEZ-UHFFFAOYSA-N
Compound name
5-methyl-N-octadecyl-[1,2,4]triazino[5,6-b]indol-3-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

451.3675 Da
Monoisotopic Mass

10.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 452.37478 221.0
[M+Na]+ 474.35672 225.4
[M-H]- 450.36022 219.0
[M+NH4]+ 469.40132 228.4
[M+K]+ 490.33066 216.6
[M+H-H2O]+ 434.36476 208.4
[M+HCOO]- 496.36570 236.3
[M+CH3COO]- 510.38135 241.0
[M+Na-2H]- 472.34217 221.7
[M]+ 451.36695 229.3
[M]- 451.36805 229.3
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.