CID 5482375

Vp32947

Structural Information

Molecular Formula
C17H23N5S
SMILES
CCCN(CCC)CCSC1=NC2=C(C3=CC=CC=C3N2)N=N1
InChI
InChI=1S/C17H23N5S/c1-3-9-22(10-4-2)11-12-23-17-19-16-15(20-21-17)13-7-5-6-8-14(13)18-16/h5-8H,3-4,9-12H2,1-2H3,(H,18,19,21)
InChIKey
DFCUTQPMJQXNLQ-UHFFFAOYSA-N
Compound name
N-propyl-N-[2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethyl]propan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

120
Patents

329.16742 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.17470 176.4
[M+Na]+ 352.15664 185.6
[M-H]- 328.16014 176.6
[M+NH4]+ 347.20124 189.7
[M+K]+ 368.13058 179.3
[M+H-H2O]+ 312.16468 167.3
[M+HCOO]- 374.16562 190.1
[M+CH3COO]- 388.18127 186.1
[M+Na-2H]- 350.14209 180.2
[M]+ 329.16687 182.8
[M]- 329.16797 182.8
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

patents stripe