CID 22042575

4-ethynyl-1-(2-methylpropyl)-1h-pyrazole

Structural Information

Molecular Formula
C9H12N2
SMILES
CC(C)CN1C=C(C=N1)C#C
InChI
InChI=1S/C9H12N2/c1-4-9-5-10-11(7-9)6-8(2)3/h1,5,7-8H,6H2,2-3H3
InChIKey
OOGNLYBNSMQDQJ-UHFFFAOYSA-N
Compound name
4-ethynyl-1-(2-methylpropyl)pyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

148.10005 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 149.107326 130.0
[M+Na]+ 171.089268 140.1
[M-H]- 147.092774 129.2
[M+NH4]+ 166.133873 148.0
[M+K]+ 187.063208 137.2
[M+H-H2O]+ 131.097310 116.5
[M+HCOO]- 193.098251 145.9
[M+CH3COO]- 207.113901 185.8
[M+Na-2H]- 169.074716 133.2
[M]+ 148.09950142 125.1
[M]- 148.10059858 125.1
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

patents stripe