CID 25930

1-allyl-3,5-dimethylpyrazole

Structural Information

Molecular Formula

C₈H₁₂N₂

SMILES

CC1=CC(=NN1CC=C)C

InChI

InChI=1S/C8H12N2/c1-4-5-10-8(3)6-7(2)9-10/h4,6H,1,5H2,2-3H3

InChIKey

NXAGTQRRYZTDKV-UHFFFAOYSA-N

Compound name

3,5-dimethyl-1-prop-2-enylpyrazole

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 98
Patents: 136.10005 Da
Monoisotopic Mass: 1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	137.107326	127.9
[M+Na]+	159.089268	137.9
[M-H]-	135.092774	129.3
[M+NH4]+	154.133873	149.5
[M+K]+	175.063208	135.9
[M+H-H2O]+	119.097310	121.5
[M+HCOO]-	181.098251	151.1
[M+CH3COO]-	195.113901	175.2
[M+Na-2H]-	157.074716	132.9
[M]+	136.09950142	129.3
[M]-	136.10059858	129.3

Literature stripe

literature stripe

Patent stripe

patents stripe