CID 10907686

2,2-dimethylpent-4-ynal

Structural Information

Molecular Formula
C7H10O
SMILES
CC(C)(CC#C)C=O
InChI
InChI=1S/C7H10O/c1-4-5-7(2,3)6-8/h1,6H,5H2,2-3H3
InChIKey
MKSBKFZQVAGEJT-UHFFFAOYSA-N
Compound name
2,2-dimethylpent-4-ynal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

40
Patents

110.073166 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 111.08044 123.0
[M+Na]+ 133.06238 133.0
[M-H]- 109.06589 123.3
[M+NH4]+ 128.10699 143.8
[M+K]+ 149.03632 131.7
[M+H-H2O]+ 93.070426 113.5
[M+HCOO]- 155.07137 140.2
[M+CH3COO]- 169.08702 179.3
[M+Na-2H]- 131.04783 129.6
[M]+ 110.07262 119.2
[M]- 110.07371 119.2
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