CID 3004297

Nsc643007

Structural Information

Molecular Formula

C₁₆H₁₇N₃O₂S

SMILES

C1CNC(=S)C1C2C3=C(CC(N2)C(=O)O)C4=CC=CC=C4N3

InChI

InChI=1S/C16H17N3O2S/c20-16(21)12-7-10-8-3-1-2-4-11(8)18-14(10)13(19-12)9-5-6-17-15(9)22/h1-4,9,12-13,18-19H,5-7H2,(H,17,22)(H,20,21)

InChIKey

YHAYSIGUKKXZJH-UHFFFAOYSA-N

Compound name

1-(2-sulfanylidenepyrrolidin-3-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 315.10416 Da
Monoisotopic Mass: -1.1
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]+	316.111436	171.8
[M+Na]+	338.093378	179.8
[M-H]-	314.096884	171.8
[M+NH4]+	333.137983	186.2
[M+K]+	354.067318	172.0
[M+H-H2O]+	298.101420	166.4
[M+HCOO]-	360.102361	177.8
[M+CH3COO]-	374.118011	180.2
[M+Na-2H]-	336.078826	168.6
[M]+	315.10361142	166.8
[M]-	315.10470858	166.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.