CID 86663387

1-[(2-propenylthio)carbonyl]-4-(2-methylphenyl)-5-amino-1h-pyrazol-3-one

Structural Information

Molecular Formula
C14H15N3O2S
SMILES
CC1=CC=CC=C1C2=C(N(NC2=O)C(=O)SCC=C)N
InChI
InChI=1S/C14H15N3O2S/c1-3-8-20-14(19)17-12(15)11(13(18)16-17)10-7-5-4-6-9(10)2/h3-7H,1,8,15H2,2H3,(H,16,18)
InChIKey
PUIBONOXSMACHY-UHFFFAOYSA-N
Compound name
S-prop-2-enyl 3-amino-4-(2-methylphenyl)-5-oxo-1H-pyrazole-2-carbothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

289.0885 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.09578 166.6
[M+Na]+ 312.07772 176.4
[M-H]- 288.08122 170.1
[M+NH4]+ 307.12232 181.4
[M+K]+ 328.05166 170.0
[M+H-H2O]+ 272.08576 159.3
[M+HCOO]- 334.08670 182.9
[M+CH3COO]- 348.10235 198.8
[M+Na-2H]- 310.06317 164.3
[M]+ 289.08795 167.9
[M]- 289.08905 167.9
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

patents stripe