CID 24845006

89481-20-9

Structural Information

Molecular Formula

C₁₈H₂₂N₄OS

SMILES

CC1=CC(=NC2=C1C3=C(S2)C(=O)N(C(=N3)C)CCN4CCCC4)C

InChI

InChI=1S/C18H22N4OS/c1-11-10-12(2)19-17-14(11)15-16(24-17)18(23)22(13(3)20-15)9-8-21-6-4-5-7-21/h10H,4-9H2,1-3H3

InChIKey

SKYYIQBSSDDXCW-UHFFFAOYSA-N

Compound name

4,11,13-trimethyl-5-(2-pyrrolidin-1-ylethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 342.15143 Da
Monoisotopic Mass: 2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	343.158706	183.0
[M+Na]+	365.140648	195.9
[M-H]-	341.144154	188.1
[M+NH4]+	360.185253	198.7
[M+K]+	381.114588	189.4
[M+H-H2O]+	325.148690	175.3
[M+HCOO]-	387.149631	196.2
[M+CH3COO]-	401.165281	194.2
[M+Na-2H]-	363.126096	180.4
[M]+	342.15088142	189.2
[M]-	342.15197858	189.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.