CID 69252593

912635-74-6

Structural Information

Molecular Formula

C₈H₁₀N₂O₂S

SMILES

CCOC(=O)C1=NNC2=C1CSC2

InChI

InChI=1S/C8H10N2O2S/c1-2-12-8(11)7-5-3-13-4-6(5)9-10-7/h2-4H2,1H3,(H,9,10)

InChIKey

PFPLEZDQDVYKCZ-UHFFFAOYSA-N

Compound name

ethyl 4,6-dihydro-1H-thieno[3,4-d]pyrazole-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 198.0463 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]+	199.053576	142.7
[M+Na]+	221.035518	151.9
[M-H]-	197.039024	143.9
[M+NH4]+	216.080123	164.1
[M+K]+	237.009458	149.9
[M+H-H2O]+	181.043560	137.3
[M+HCOO]-	243.044501	158.2
[M+CH3COO]-	257.060151	177.6
[M+Na-2H]-	219.020966	142.9
[M]+	198.04575142	144.9
[M]-	198.04684858	144.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe