CID 2497380

1-benzyl-3-(pyridin-3-yl)-1h-pyrazole-4-carbaldehyde

Structural Information

Molecular Formula
C16H13N3O
SMILES
C1=CC=C(C=C1)CN2C=C(C(=N2)C3=CN=CC=C3)C=O
InChI
InChI=1S/C16H13N3O/c20-12-15-11-19(10-13-5-2-1-3-6-13)18-16(15)14-7-4-8-17-9-14/h1-9,11-12H,10H2
InChIKey
WLALNLLKMJDSEF-UHFFFAOYSA-N
Compound name
1-benzyl-3-pyridin-3-ylpyrazole-4-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

263.10587 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.11315 159.8
[M+Na]+ 286.09509 168.9
[M-H]- 262.09859 165.9
[M+NH4]+ 281.13969 173.6
[M+K]+ 302.06903 163.2
[M+H-H2O]+ 246.10313 149.2
[M+HCOO]- 308.10407 181.9
[M+CH3COO]- 322.11972 171.7
[M+Na-2H]- 284.08054 164.8
[M]+ 263.10532 160.6
[M]- 263.10642 160.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.