CID 6418603

5-methyl-3-(prop-2-en-1-ylsulfanyl)-5h-[1,2,4]triazino[5,6-b]indole

Structural Information

Molecular Formula
C13H12N4S
SMILES
CN1C2=CC=CC=C2C3=C1N=C(N=N3)SCC=C
InChI
InChI=1S/C13H12N4S/c1-3-8-18-13-14-12-11(15-16-13)9-6-4-5-7-10(9)17(12)2/h3-7H,1,8H2,2H3
InChIKey
SORRWNRUAIHAAK-UHFFFAOYSA-N
Compound name
5-methyl-3-prop-2-enylsulfanyl-[1,2,4]triazino[5,6-b]indole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

256.07828 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.08556 156.7
[M+Na]+ 279.06750 170.3
[M-H]- 255.07100 158.1
[M+NH4]+ 274.11210 173.8
[M+K]+ 295.04144 163.9
[M+H-H2O]+ 239.07554 148.9
[M+HCOO]- 301.07648 172.0
[M+CH3COO]- 315.09213 169.2
[M+Na-2H]- 277.05295 161.6
[M]+ 256.07773 162.8
[M]- 256.07883 162.8
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.