CID 22245189

3-chloro-4-methyl-1h-pyrazole

Structural Information

Molecular Formula
C4H5ClN2
SMILES
CC1=C(NN=C1)Cl
InChI
InChI=1S/C4H5ClN2/c1-3-2-6-7-4(3)5/h2H,1H3,(H,6,7)
InChIKey
OQMXRGXWQATKRV-UHFFFAOYSA-N
Compound name
5-chloro-4-methyl-1H-pyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

108
Patents

116.01413 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 117.02141 118.5
[M+Na]+ 139.00335 129.2
[M-H]- 115.00685 118.4
[M+NH4]+ 134.04795 140.6
[M+K]+ 154.97729 125.9
[M+H-H2O]+ 99.011390 112.9
[M+HCOO]- 161.01233 136.5
[M+CH3COO]- 175.02798 164.2
[M+Na-2H]- 136.98880 125.2
[M]+ 116.01358 118.3
[M]- 116.01468 118.3
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

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