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]+ 194.128776 146.5
[M+Na]+ 216.110718 156.2
[M-H]- 192.114224 144.8
[M+NH4]+ 211.155323 162.2
[M+K]+ 232.084658 152.7
[M+H-H2O]+ 176.118760 133.4
[M+HCOO]- 238.119701 161.2
[M+CH3COO]- 252.135351 191.4
[M+Na-2H]- 214.096166 149.5
[M]+ 193.12095142 140.2
[M]- 193.12204858 140.2
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.