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

22
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 168.1
[M+Na]+ 312.07772 179.1
[M+NH4]+ 307.12232 173.8
[M+K]+ 328.05166 173.3
[M-H]- 288.08122 169.5
[M+Na-2H]- 310.06317 172.1
[M]+ 289.08795 170.1
[M]- 289.08905 170.1
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