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

802
References

13266
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

literature stripe

Patent stripe

patents stripe