CID 12299300

4-ethynyl-1,3,5-trimethyl-1h-pyrazole

Structural Information

Molecular Formula
C8H10N2
SMILES
CC1=C(C(=NN1C)C)C#C
InChI
InChI=1S/C8H10N2/c1-5-8-6(2)9-10(4)7(8)3/h1H,2-4H3
InChIKey
LSZCMIHELJFHCK-UHFFFAOYSA-N
Compound name
4-ethynyl-1,3,5-trimethylpyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

134.0844 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 135.091676 123.5
[M+Na]+ 157.073618 135.9
[M-H]- 133.077124 123.5
[M+NH4]+ 152.118223 142.7
[M+K]+ 173.047558 133.1
[M+H-H2O]+ 117.081660 111.0
[M+HCOO]- 179.082601 140.7
[M+CH3COO]- 193.098251 184.4
[M+Na-2H]- 155.059066 127.2
[M]+ 134.08385142 119.6
[M]- 134.08494858 119.6
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