CID 3000740

3-ethoxy-5-oxo-4h-pyrazole-1-carbothioamide

Structural Information

Molecular Formula
C6H9N3O2S
SMILES
CCOC1=NN(C(=O)C1)C(=S)N
InChI
InChI=1S/C6H9N3O2S/c1-2-11-4-3-5(10)9(8-4)6(7)12/h2-3H2,1H3,(H2,7,12)
InChIKey
GNBPXOAZLAVXNR-UHFFFAOYSA-N
Compound name
3-ethoxy-5-oxo-4H-pyrazole-1-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

187.04155 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 188.04883 138.7
[M+Na]+ 210.03077 147.9
[M-H]- 186.03427 139.9
[M+NH4]+ 205.07537 158.0
[M+K]+ 226.00471 145.8
[M+H-H2O]+ 170.03881 132.2
[M+HCOO]- 232.03975 155.8
[M+CH3COO]- 246.05540 180.2
[M+Na-2H]- 208.01622 138.5
[M]+ 187.04100 139.7
[M]- 187.04210 139.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.