CID 2967385

3-methylsulfanyl-5-propyl-[1,2,4]triazino[5,6-b]indole

Structural Information

Molecular Formula
C13H14N4S
SMILES
CCCN1C2=CC=CC=C2C3=C1N=C(N=N3)SC
InChI
InChI=1S/C13H14N4S/c1-3-8-17-10-7-5-4-6-9(10)11-12(17)14-13(18-2)16-15-11/h4-7H,3,8H2,1-2H3
InChIKey
YENKLDBKXLNEIU-UHFFFAOYSA-N
Compound name
3-methylsulfanyl-5-propyl-[1,2,4]triazino[5,6-b]indole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

258.0939 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.10118 157.2
[M+Na]+ 281.08312 170.6
[M-H]- 257.08662 158.6
[M+NH4]+ 276.12772 174.3
[M+K]+ 297.05706 164.7
[M+H-H2O]+ 241.09116 149.4
[M+HCOO]- 303.09210 172.3
[M+CH3COO]- 317.10775 169.7
[M+Na-2H]- 279.06857 162.1
[M]+ 258.09335 164.0
[M]- 258.09445 164.0
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.