CID 302041

3993-28-0

Structural Information

Molecular Formula
C16H19N5OS
SMILES
CN1C2=CC=CC=C2C3=C1N=C(N=N3)SCCN4CCOCC4
InChI
InChI=1S/C16H19N5OS/c1-20-13-5-3-2-4-12(13)14-15(20)17-16(19-18-14)23-11-8-21-6-9-22-10-7-21/h2-5H,6-11H2,1H3
InChIKey
KKNKBONMMKSMNC-UHFFFAOYSA-N
Compound name
4-[2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethyl]morpholine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

0
Patents

329.13104 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.13832 175.2
[M+Na]+ 352.12026 185.6
[M-H]- 328.12376 177.7
[M+NH4]+ 347.16486 185.8
[M+K]+ 368.09420 180.2
[M+H-H2O]+ 312.12830 165.3
[M+HCOO]- 374.12924 184.6
[M+CH3COO]- 388.14489 184.8
[M+Na-2H]- 350.10571 178.0
[M]+ 329.13049 178.4
[M]- 329.13159 178.4
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.