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]+ 269.07433 159.5
[M+Na]+ 291.05627 171.2
[M-H]- 267.05977 168.6
[M+NH4]+ 286.10087 177.8
[M+K]+ 307.03021 166.0
[M+H-H2O]+ 251.06431 151.9
[M+HCOO]- 313.06525 181.2
[M+CH3COO]- 327.08090 173.2
[M+Na-2H]- 289.04172 160.1
[M]+ 268.06650 164.7
[M]- 268.06760 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.