CID 5305969

4-ethyl-5-methyl-2-(1h-tetrazol-5-yl)-1,2-dihydro-3h-pyrazol-3-one

Structural Information

Molecular Formula
C7H10N6O
SMILES
CCC1=C(NN(C1=O)C2=NNN=N2)C
InChI
InChI=1S/C7H10N6O/c1-3-5-4(2)10-13(6(5)14)7-8-11-12-9-7/h10H,3H2,1-2H3,(H,8,9,11,12)
InChIKey
WAVWUEFMWJZZFB-UHFFFAOYSA-N
Compound name
4-ethyl-5-methyl-2-(2H-tetrazol-5-yl)-1H-pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

194.09161 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.09889 141.4
[M+Na]+ 217.08083 153.9
[M-H]- 193.08433 139.6
[M+NH4]+ 212.12543 155.4
[M+K]+ 233.05477 149.4
[M+H-H2O]+ 177.08887 132.2
[M+HCOO]- 239.08981 160.2
[M+CH3COO]- 253.10546 153.5
[M+Na-2H]- 215.06628 144.7
[M]+ 194.09106 142.2
[M]- 194.09216 142.2
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