CID 57637373

Methyl 1-acetyl-1h-thieno[3,2-c]pyrazole-5-carboxylate

Structural Information

Molecular Formula
C9H8N2O3S
SMILES
CC(=O)N1C2=C(C=N1)SC(=C2)C(=O)OC
InChI
InChI=1S/C9H8N2O3S/c1-5(12)11-6-3-7(9(13)14-2)15-8(6)4-10-11/h3-4H,1-2H3
InChIKey
XELZGAJCZANUQH-UHFFFAOYSA-N
Compound name
methyl 1-acetylthieno[3,2-c]pyrazole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

730
References

25268
Patents

224.02556 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.03284 147.1
[M+Na]+ 247.01478 159.1
[M-H]- 223.01828 151.0
[M+NH4]+ 242.05938 168.6
[M+K]+ 262.98872 157.6
[M+H-H2O]+ 207.02282 141.8
[M+HCOO]- 269.02376 166.0
[M+CH3COO]- 283.03941 185.0
[M+Na-2H]- 245.00023 147.6
[M]+ 224.02501 154.8
[M]- 224.02611 154.8
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