CID 14510324

127949-06-8

Structural Information

Molecular Formula

C₈H₁₂N₂O

SMILES

CC(C)(C)N1C=C(C=N1)C=O

InChI

InChI=1S/C8H12N2O/c1-8(2,3)10-5-7(6-11)4-9-10/h4-6H,1-3H3

InChIKey

KXRJDLZPCNTHJN-UHFFFAOYSA-N

Compound name

1-tert-butylpyrazole-4-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 12
Patents: 152.09496 Da
Monoisotopic Mass: 0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	153.102236	132.5
[M+Na]+	175.084178	142.1
[M-H]-	151.087684	134.0
[M+NH4]+	170.128783	153.3
[M+K]+	191.058118	140.9
[M+H-H2O]+	135.092220	126.4
[M+HCOO]-	197.093161	154.4
[M+CH3COO]-	211.108811	175.7
[M+Na-2H]-	173.069626	138.8
[M]+	152.09441142	134.4
[M]-	152.09550858	134.4

Literature stripe

literature stripe

Patent stripe

patents stripe