CID 498459

3-ethyl-1h-pyrazole

Structural Information

Molecular Formula
C5H8N2
SMILES
CCC1=CC=NN1
InChI
InChI=1S/C5H8N2/c1-2-5-3-4-6-7-5/h3-4H,2H2,1H3,(H,6,7)
InChIKey
CBNLNXLAIMQSTR-UHFFFAOYSA-N
Compound name
5-ethyl-1H-pyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3044
Patents

96.06875 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 97.076026 117.1
[M+Na]+ 119.05797 125.7
[M-H]- 95.061474 116.7
[M+NH4]+ 114.10257 138.9
[M+K]+ 135.03191 124.2
[M+H-H2O]+ 79.066010 110.7
[M+HCOO]- 141.06695 139.6
[M+CH3COO]- 155.08260 162.2
[M+Na-2H]- 117.04342 124.5
[M]+ 96.068201 115.4
[M]- 96.069299 115.4
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