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
2
Annotation Hits

0
References

13
Patents

289.0885 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.095776 166.6
[M+Na]+ 312.077718 176.4
[M-H]- 288.081224 170.1
[M+NH4]+ 307.122323 181.4
[M+K]+ 328.051658 170.0
[M+H-H2O]+ 272.085760 159.3
[M+HCOO]- 334.086701 182.9
[M+CH3COO]- 348.102351 198.8
[M+Na-2H]- 310.063166 164.3
[M]+ 289.08795142 167.9
[M]- 289.08904858 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