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

11
Patents

148.10005 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 149.10733 130.0
[M+Na]+ 171.08927 140.1
[M-H]- 147.09277 129.2
[M+NH4]+ 166.13387 148.0
[M+K]+ 187.06321 137.2
[M+H-H2O]+ 131.09731 116.5
[M+HCOO]- 193.09825 145.9
[M+CH3COO]- 207.11390 185.8
[M+Na-2H]- 169.07472 133.2
[M]+ 148.09950 125.1
[M]- 148.10060 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