CID 116629958

1772473-85-4

Structural Information

Molecular Formula

C₁₂H₁₈N₂O₄S

SMILES

CCOC(=O)C1=C(N(N=C1)C)CSCCC(=O)OC

InChI

InChI=1S/C12H18N2O4S/c1-4-18-12(16)9-7-13-14(2)10(9)8-19-6-5-11(15)17-3/h7H,4-6,8H2,1-3H3

InChIKey

UBQGPKYVKQROHQ-UHFFFAOYSA-N

Compound name

ethyl 5-[(3-methoxy-3-oxopropyl)sulfanylmethyl]-1-methylpyrazole-4-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 286.09872 Da
Monoisotopic Mass: 0.8
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]+	287.105996	165.2
[M+Na]+	309.087938	173.0
[M-H]-	285.091444	166.4
[M+NH4]+	304.132543	180.9
[M+K]+	325.061878	171.4
[M+H-H2O]+	269.095980	158.0
[M+HCOO]-	331.096921	181.0
[M+CH3COO]-	345.112571	198.4
[M+Na-2H]-	307.073386	162.8
[M]+	286.09817142	173.8
[M]-	286.09926858	173.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.