CID 14849323

5-chloro-3,4-dimethyl-1h-pyrazole

Structural Information

Molecular Formula
C5H7ClN2
SMILES
CC1=C(NN=C1Cl)C
InChI
InChI=1S/C5H7ClN2/c1-3-4(2)7-8-5(3)6/h1-2H3,(H,7,8)
InChIKey
LAZQLGPTPYSRAC-UHFFFAOYSA-N
Compound name
3-chloro-4,5-dimethyl-1H-pyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

130.02977 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 131.03705 122.8
[M+Na]+ 153.01899 134.0
[M-H]- 129.02249 122.9
[M+NH4]+ 148.06359 144.7
[M+K]+ 168.99293 130.4
[M+H-H2O]+ 113.02703 117.5
[M+HCOO]- 175.02797 140.5
[M+CH3COO]- 189.04362 168.3
[M+Na-2H]- 151.00444 128.2
[M]+ 130.02922 123.4
[M]- 130.03032 123.4
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