CID 201990

3-propyl-1h-pyrazole

Structural Information

Molecular Formula
C6H10N2
SMILES
CCCC1=CC=NN1
InChI
InChI=1S/C6H10N2/c1-2-3-6-4-5-7-8-6/h4-5H,2-3H2,1H3,(H,7,8)
InChIKey
QBNRQCHCKIIYGV-UHFFFAOYSA-N
Compound name
5-propyl-1H-pyrazole
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

174
References

695
Patents

110.0844 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 111.091676 121.7
[M+Na]+ 133.073618 129.9
[M-H]- 109.077124 121.2
[M+NH4]+ 128.118223 143.0
[M+K]+ 149.047558 128.1
[M+H-H2O]+ 93.081660 115.1
[M+HCOO]- 155.082601 143.8
[M+CH3COO]- 169.098251 165.2
[M+Na-2H]- 131.059066 128.6
[M]+ 110.08385142 120.3
[M]- 110.08494858 120.3
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