CID 136903

1-(1,3,5-trimethyl-1h-pyrazol-4-yl)ethanone

Structural Information

Molecular Formula
C8H12N2O
SMILES
CC1=C(C(=NN1C)C)C(=O)C
InChI
InChI=1S/C8H12N2O/c1-5-8(7(3)11)6(2)10(4)9-5/h1-4H3
InChIKey
RRRUNQHYQYTSHH-UHFFFAOYSA-N
Compound name
1-(1,3,5-trimethylpyrazol-4-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

54
Patents

152.09496 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 153.10224 130.4
[M+Na]+ 175.08418 141.1
[M-H]- 151.08768 132.4
[M+NH4]+ 170.12878 151.6
[M+K]+ 191.05812 139.9
[M+H-H2O]+ 135.09222 124.4
[M+HCOO]- 197.09316 152.9
[M+CH3COO]- 211.10881 179.2
[M+Na-2H]- 173.06963 133.6
[M]+ 152.09441 133.0
[M]- 152.09551 133.0
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