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

12
Patents

233.15282 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.160096 153.5
[M+Na]+ 256.142038 163.6
[M-H]- 232.145544 154.1
[M+NH4]+ 251.186643 169.2
[M+K]+ 272.115978 160.9
[M+H-H2O]+ 216.150080 139.7
[M+HCOO]- 278.151021 170.1
[M+CH3COO]- 292.166671 205.8
[M+Na-2H]- 254.127486 155.7
[M]+ 233.15227142 152.1
[M]- 233.15336858 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