CID 71755925

3-(3-tert-butyl-5-hydroxy-1h-pyrazol-4-yl)propanenitrile

Structural Information

Molecular Formula
C10H15N3O
SMILES
CC(C)(C)C1=C(C(=O)NN1)CCC#N
InChI
InChI=1S/C10H15N3O/c1-10(2,3)8-7(5-4-6-11)9(14)13-12-8/h4-5H2,1-3H3,(H2,12,13,14)
InChIKey
SVQSFJKADWCDGC-UHFFFAOYSA-N
Compound name
3-(3-tert-butyl-5-oxo-1,2-dihydropyrazol-4-yl)propanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

193.1215 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.12878 143.7
[M+Na]+ 216.11072 153.2
[M+NH4]+ 211.15532 146.3
[M+K]+ 232.08466 147.3
[M-H]- 192.11422 134.8
[M+Na-2H]- 214.09617 144.6
[M]+ 193.12095 141.4
[M]- 193.12205 141.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.