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

27
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 157.8
[M+Na]+ 279.05627 166.7
[M-H]- 255.05977 166.0
[M+NH4]+ 274.10087 176.1
[M+K]+ 295.03021 162.8
[M+H-H2O]+ 239.06431 150.1
[M+HCOO]- 301.06525 176.0
[M+CH3COO]- 315.08090 170.4
[M+Na-2H]- 277.04172 156.7
[M]+ 256.06650 158.8
[M]- 256.06760 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