CID 12140387

1-phenyl-3-(propan-2-yl)-1h-pyrazole-4-carbaldehyde

Structural Information

Molecular Formula
C13H14N2O
SMILES
CC(C)C1=NN(C=C1C=O)C2=CC=CC=C2
InChI
InChI=1S/C13H14N2O/c1-10(2)13-11(9-16)8-15(14-13)12-6-4-3-5-7-12/h3-10H,1-2H3
InChIKey
RZHUGYIFPWKFQB-UHFFFAOYSA-N
Compound name
1-phenyl-3-propan-2-ylpyrazole-4-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

214.11061 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.11789 147.5
[M+Na]+ 237.09983 156.4
[M-H]- 213.10333 152.1
[M+NH4]+ 232.14443 165.4
[M+K]+ 253.07377 153.1
[M+H-H2O]+ 197.10787 139.4
[M+HCOO]- 259.10881 169.9
[M+CH3COO]- 273.12446 188.6
[M+Na-2H]- 235.08528 151.0
[M]+ 214.11006 149.0
[M]- 214.11116 149.0
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

patents stripe