CID 12944925

4138-19-6

Structural Information

Molecular Formula
C10H12N2O
SMILES
CC(C)(C)C1=CC=C(C(=O)N1)C#N
InChI
InChI=1S/C10H12N2O/c1-10(2,3)8-5-4-7(6-11)9(13)12-8/h4-5H,1-3H3,(H,12,13)
InChIKey
GQRGMRVSJVMBMH-UHFFFAOYSA-N
Compound name
6-tert-butyl-2-oxo-1H-pyridine-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

51
Patents

176.09496 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.10224 141.2
[M+Na]+ 199.08418 151.9
[M-H]- 175.08768 142.5
[M+NH4]+ 194.12878 158.0
[M+K]+ 215.05812 148.7
[M+H-H2O]+ 159.09222 129.1
[M+HCOO]- 221.09316 158.1
[M+CH3COO]- 235.10881 191.2
[M+Na-2H]- 197.06963 146.8
[M]+ 176.09441 135.8
[M]- 176.09551 135.8
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