CID 9884658

Tiomergine

Structural Information

Molecular Formula

C₂₁H₂₁N₃S

SMILES

CN1C[C@@H](C=C2[C@H]1CC3=CNC4=CC=CC2=C34)CSC5=CC=CC=N5

InChI

InChI=1S/C21H21N3S/c1-24-12-14(13-25-20-7-2-3-8-22-20)9-17-16-5-4-6-18-21(16)15(11-23-18)10-19(17)24/h2-9,11,14,19,23H,10,12-13H2,1H3/t14-,19-/m1/s1

InChIKey

VCRAKEDGLIINLR-AUUYWEPGSA-N

Compound name

(6aR,9R)-7-methyl-9-(pyridin-2-ylsulfanylmethyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 5
References: 37
Patents: 347.14563 Da
Monoisotopic Mass: 3.6
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]+	348.152906	180.2
[M+Na]+	370.134848	189.6
[M-H]-	346.138354	183.4
[M+NH4]+	365.179453	194.6
[M+K]+	386.108788	181.1
[M+H-H2O]+	330.142890	171.2
[M+HCOO]-	392.143831	189.4
[M+CH3COO]-	406.159481	189.4
[M+Na-2H]-	368.120296	183.2
[M]+	347.14508142	181.7
[M]-	347.14617858	181.7

Literature stripe

literature stripe

Patent stripe

patents stripe