CID 65255114

1487953-16-1

Structural Information

Molecular Formula
C13H19N3O
SMILES
CC1=C(C(=NN1CCCC(C)(C)C#N)C)C=O
InChI
InChI=1S/C13H19N3O/c1-10-12(8-17)11(2)16(15-10)7-5-6-13(3,4)9-14/h8H,5-7H2,1-4H3
InChIKey
XJJXKCIHIFIVAV-UHFFFAOYSA-N
Compound name
5-(4-formyl-3,5-dimethylpyrazol-1-yl)-2,2-dimethylpentanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

233.15282 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.16010 153.5
[M+Na]+ 256.14204 163.6
[M-H]- 232.14554 154.1
[M+NH4]+ 251.18664 169.2
[M+K]+ 272.11598 160.9
[M+H-H2O]+ 216.15008 139.7
[M+HCOO]- 278.15102 170.1
[M+CH3COO]- 292.16667 205.8
[M+Na-2H]- 254.12749 155.7
[M]+ 233.15227 152.1
[M]- 233.15337 152.1
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

patents stripe