CID 2736478

Ethyl 3-(thien-2-yl)-1h-pyrazole-5-carboxylate

Structural Information

Molecular Formula
C10H10N2O2S
SMILES
CCOC(=O)C1=NNC(=C1)C2=CC=CS2
InChI
InChI=1S/C10H10N2O2S/c1-2-14-10(13)8-6-7(11-12-8)9-4-3-5-15-9/h3-6H,2H2,1H3,(H,11,12)
InChIKey
NTCRDZSJYGZRIE-UHFFFAOYSA-N
Compound name
ethyl 5-thiophen-2-yl-1H-pyrazole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

79
Patents

222.0463 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.053576 147.3
[M+Na]+ 245.035518 157.7
[M-H]- 221.039024 151.7
[M+NH4]+ 240.080123 166.7
[M+K]+ 261.009458 154.6
[M+H-H2O]+ 205.043560 140.7
[M+HCOO]- 267.044501 166.7
[M+CH3COO]- 281.060151 181.1
[M+Na-2H]- 243.020966 147.6
[M]+ 222.04575142 151.6
[M]- 222.04684858 151.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe