CID 15073

3-methylpyrazole

Structural Information

Molecular Formula
C4H6N2
SMILES
CC1=CC=NN1
InChI
InChI=1S/C4H6N2/c1-4-2-3-5-6-4/h2-3H,1H3,(H,5,6)
InChIKey
XKVUYEYANWFIJX-UHFFFAOYSA-N
Compound name
5-methyl-1H-pyrazole
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

41
References

22988
Patents

82.0531 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 83.060376 112.5
[M+Na]+ 105.042318 121.6
[M-H]- 81.045824 112.3
[M+NH4]+ 100.086923 134.9
[M+K]+ 121.016258 120.3
[M+H-H2O]+ 65.050360 106.3
[M+HCOO]- 127.051301 135.3
[M+CH3COO]- 141.066951 159.1
[M+Na-2H]- 103.027766 120.5
[M]+ 82.05255142 110.4
[M]- 82.05364858 110.4
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