CID 14510324

1-tert-butyl-1h-pyrazole-4-carbaldehyde

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

20
Patents

152.09496 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 153.10224 132.5
[M+Na]+ 175.08418 142.1
[M-H]- 151.08768 134.0
[M+NH4]+ 170.12878 153.3
[M+K]+ 191.05812 140.9
[M+H-H2O]+ 135.09222 126.4
[M+HCOO]- 197.09316 154.4
[M+CH3COO]- 211.10881 175.7
[M+Na-2H]- 173.06963 138.8
[M]+ 152.09441 134.4
[M]- 152.09551 134.4
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