CID 3078482

1-(2-thienylcarbonyl)-5-phenyl-2-pyrazoline

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

26
Patents

256.06705 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.07433 156.8
[M+Na]+ 279.05627 169.5
[M+NH4]+ 274.10087 165.7
[M+K]+ 295.03021 164.0
[M-H]- 255.05977 161.4
[M+Na-2H]- 277.04172 165.2
[M]+ 256.06650 160.3
[M]- 256.06760 160.3
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