CID 7131685

956438-63-4

Structural Information

Molecular Formula
C15H12N2OS
SMILES
C1=CC=C(C=C1)CN2C=C(C(=N2)C3=CC=CS3)C=O
InChI
InChI=1S/C15H12N2OS/c18-11-13-10-17(9-12-5-2-1-3-6-12)16-15(13)14-7-4-8-19-14/h1-8,10-11H,9H2
InChIKey
VLKYAOHVKGPROV-UHFFFAOYSA-N
Compound name
1-benzyl-3-thiophen-2-ylpyrazole-4-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

268.06705 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.074326 159.5
[M+Na]+ 291.056268 171.2
[M-H]- 267.059774 168.6
[M+NH4]+ 286.100873 177.8
[M+K]+ 307.030208 166.0
[M+H-H2O]+ 251.064310 151.9
[M+HCOO]- 313.065251 181.2
[M+CH3COO]- 327.080901 173.2
[M+Na-2H]- 289.041716 160.1
[M]+ 268.06650142 164.7
[M]- 268.06759858 164.7
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

No patent data available for this compound.