CID 5230052

1-isopropyl-3,5-dimethyl-1h-pyrazole-4-carbaldehyde

Structural Information

Molecular Formula
C9H14N2O
SMILES
CC1=C(C(=NN1C(C)C)C)C=O
InChI
InChI=1S/C9H14N2O/c1-6(2)11-8(4)9(5-12)7(3)10-11/h5-6H,1-4H3
InChIKey
IWDDILHDCQLNRB-UHFFFAOYSA-N
Compound name
3,5-dimethyl-1-propan-2-ylpyrazole-4-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

166.11061 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 167.11789 135.1
[M+Na]+ 189.09983 145.4
[M-H]- 165.10333 136.9
[M+NH4]+ 184.14443 155.7
[M+K]+ 205.07377 143.9
[M+H-H2O]+ 149.10787 128.9
[M+HCOO]- 211.10881 157.3
[M+CH3COO]- 225.12446 182.2
[M+Na-2H]- 187.08528 137.7
[M]+ 166.11006 138.1
[M]- 166.11116 138.1
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