CID 736515

1,3,5-trimethyl-1h-pyrazole-4-carboxaldehyde

Structural Information

Molecular Formula
C7H10N2O
SMILES
CC1=C(C(=NN1C)C)C=O
InChI
InChI=1S/C7H10N2O/c1-5-7(4-10)6(2)9(3)8-5/h4H,1-3H3
InChIKey
HMTUBXVXHHITGO-UHFFFAOYSA-N
Compound name
1,3,5-trimethylpyrazole-4-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

214
Patents

138.07932 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 139.08660 125.8
[M+Na]+ 161.06854 137.2
[M-H]- 137.07204 127.8
[M+NH4]+ 156.11314 147.6
[M+K]+ 177.04248 135.8
[M+H-H2O]+ 121.07658 119.8
[M+HCOO]- 183.07752 149.6
[M+CH3COO]- 197.09317 175.3
[M+Na-2H]- 159.05399 130.6
[M]+ 138.07877 128.6
[M]- 138.07987 128.6
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

patents stripe