CID 3074727

160893-98-1

Structural Information

Molecular Formula

C₁₇H₁₉N₃O₃S

SMILES

CCOC1=CC=CC=C1C2=NN=C(S2)NC3=C(CCCC3)C(=O)O

InChI

InChI=1S/C17H19N3O3S/c1-2-23-14-10-6-4-8-12(14)15-19-20-17(24-15)18-13-9-5-3-7-11(13)16(21)22/h4,6,8,10H,2-3,5,7,9H2,1H3,(H,18,20)(H,21,22)

InChIKey

YSNOZZZDWRAZSF-UHFFFAOYSA-N

Compound name

2-[[5-(2-ethoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]cyclohexene-1-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 345.11472 Da
Monoisotopic Mass: 4.1
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]+	346.121996	178.3
[M+Na]+	368.103938	184.2
[M-H]-	344.107444	184.2
[M+NH4]+	363.148543	189.8
[M+K]+	384.077878	179.2
[M+H-H2O]+	328.111980	169.3
[M+HCOO]-	390.112921	192.8
[M+CH3COO]-	404.128571	208.7
[M+Na-2H]-	366.089386	177.4
[M]+	345.11417142	178.9
[M]-	345.11526858	178.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.