CID 2723870

4,5-dihydro-5-oxo-3-phenyl-1h-pyrazole-1-carbothioamide

Structural Information

Molecular Formula
C10H9N3OS
SMILES
C1C(=NN(C1=O)C(=S)N)C2=CC=CC=C2
InChI
InChI=1S/C10H9N3OS/c11-10(15)13-9(14)6-8(12-13)7-4-2-1-3-5-7/h1-5H,6H2,(H2,11,15)
InChIKey
LQRTZZUNSKIADN-UHFFFAOYSA-N
Compound name
5-oxo-3-phenyl-4H-pyrazole-1-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

1
Patents

219.04663 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.05391 146.8
[M+Na]+ 242.03585 156.1
[M-H]- 218.03935 151.3
[M+NH4]+ 237.08045 164.6
[M+K]+ 258.00979 151.7
[M+H-H2O]+ 202.04389 139.5
[M+HCOO]- 264.04483 164.3
[M+CH3COO]- 278.06048 186.4
[M+Na-2H]- 240.02130 147.2
[M]+ 219.04608 145.8
[M]- 219.04718 145.8
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