CID 3074725

160893-96-9

Structural Information

Molecular Formula

C₁₁H₁₅N₃O₂S

SMILES

CCC1=NN=C(S1)NC2=C(CCCC2)C(=O)O

InChI

InChI=1S/C11H15N3O2S/c1-2-9-13-14-11(17-9)12-8-6-4-3-5-7(8)10(15)16/h2-6H2,1H3,(H,12,14)(H,15,16)

InChIKey

OYZBLWMRPCJWPL-UHFFFAOYSA-N

Compound name

2-[(5-ethyl-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: 253.0885 Da
Monoisotopic Mass: 2.9
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]+	254.095776	155.6
[M+Na]+	276.077718	162.2
[M-H]-	252.081224	158.4
[M+NH4]+	271.122323	171.3
[M+K]+	292.051658	158.5
[M+H-H2O]+	236.085760	148.0
[M+HCOO]-	298.086701	170.4
[M+CH3COO]-	312.102351	191.5
[M+Na-2H]-	274.063166	155.4
[M]+	253.08795142	154.7
[M]-	253.08904858	154.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.