CID 3406

4-methylpyrazole

Structural Information

Molecular Formula
C4H6N2
SMILES
CC1=CNN=C1
InChI
InChI=1S/C4H6N2/c1-4-2-5-6-3-4/h2-3H,1H3,(H,5,6)
InChIKey
RIKMMFOAQPJVMX-UHFFFAOYSA-N
Compound name
4-methyl-1H-pyrazole
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

803
References

13066
Patents

82.0531 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 83.060376 112.5
[M+Na]+ 105.04232 121.6
[M-H]- 81.045824 112.3
[M+NH4]+ 100.08692 134.9
[M+K]+ 121.01626 120.3
[M+H-H2O]+ 65.050360 106.3
[M+HCOO]- 127.05130 135.3
[M+CH3COO]- 141.06695 159.1
[M+Na-2H]- 103.02777 120.5
[M]+ 82.052551 110.4
[M]- 82.053649 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.