CID 5285633

3-ethylsulfanyl-5h-[1,2,4]triazino[5,6-b]indole

Structural Information

Molecular Formula
C11H10N4S
SMILES
CCSC1=NC2=C(C3=CC=CC=C3N2)N=N1
InChI
InChI=1S/C11H10N4S/c1-2-16-11-13-10-9(14-15-11)7-5-3-4-6-8(7)12-10/h3-6H,2H2,1H3,(H,12,13,15)
InChIKey
KCOXSIPWRNPXCP-UHFFFAOYSA-N
Compound name
3-ethylsulfanyl-5H-[1,2,4]triazino[5,6-b]indole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

230.06262 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.06990 147.4
[M+Na]+ 253.05184 160.4
[M-H]- 229.05534 147.4
[M+NH4]+ 248.09644 164.7
[M+K]+ 269.02578 154.2
[M+H-H2O]+ 213.05988 140.1
[M+HCOO]- 275.06082 161.8
[M+CH3COO]- 289.07647 159.8
[M+Na-2H]- 251.03729 153.9
[M]+ 230.06207 151.5
[M]- 230.06317 151.5
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

patents stripe