CID 3078482

1h-pyrazole, 4,5-dihydro-5-phenyl-1-(2-thienylcarbonyl)-

Structural Information

Molecular Formula
C14H12N2OS
SMILES
C1C=NN(C1C2=CC=CC=C2)C(=O)C3=CC=CS3
InChI
InChI=1S/C14H12N2OS/c17-14(13-7-4-10-18-13)16-12(8-9-15-16)11-5-2-1-3-6-11/h1-7,9-10,12H,8H2
InChIKey
XHFCWCMBADMELI-UHFFFAOYSA-N
Compound name
(3-phenyl-3,4-dihydropyrazol-2-yl)-thiophen-2-ylmethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

256.06705 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.074326 157.8
[M+Na]+ 279.056268 166.7
[M-H]- 255.059774 166.0
[M+NH4]+ 274.100873 176.1
[M+K]+ 295.030208 162.8
[M+H-H2O]+ 239.064310 150.1
[M+HCOO]- 301.065251 176.0
[M+CH3COO]- 315.080901 170.4
[M+Na-2H]- 277.041716 156.7
[M]+ 256.06650142 158.8
[M]- 256.06759858 158.8
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