CID 572877

3,5-dimethyl-4-ethylpyrazole

Structural Information

Molecular Formula
C7H12N2
SMILES
CCC1=C(NN=C1C)C
InChI
InChI=1S/C7H12N2/c1-4-7-5(2)8-9-6(7)3/h4H2,1-3H3,(H,8,9)
InChIKey
MGSZBMLUKBKFIH-UHFFFAOYSA-N
Compound name
4-ethyl-3,5-dimethyl-1H-pyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

152
Patents

124.10005 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 125.10733 125.6
[M+Na]+ 147.08927 135.3
[M-H]- 123.09277 125.7
[M+NH4]+ 142.13387 147.0
[M+K]+ 163.06321 133.2
[M+H-H2O]+ 107.09731 119.6
[M+HCOO]- 169.09825 147.4
[M+CH3COO]- 183.11390 170.4
[M+Na-2H]- 145.07472 130.6
[M]+ 124.09950 125.4
[M]- 124.10060 125.4
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