CID 110697

5714-71-6

Structural Information

Molecular Formula
C7H12O
SMILES
CC(C=C)C(C)C=O
InChI
InChI=1S/C7H12O/c1-4-6(2)7(3)5-8/h4-7H,1H2,2-3H3
InChIKey
HXPMOQYQMCGITO-UHFFFAOYSA-N
Compound name
2,3-dimethylpent-4-enal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

50
Patents

112.08881 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 113.09609 123.4
[M+Na]+ 135.07803 130.4
[M-H]- 111.08153 123.8
[M+NH4]+ 130.12263 146.2
[M+K]+ 151.05197 130.2
[M+H-H2O]+ 95.086070 119.3
[M+HCOO]- 157.08701 145.5
[M+CH3COO]- 171.10266 172.1
[M+Na-2H]- 133.06348 127.6
[M]+ 112.08826 123.8
[M]- 112.08936 123.8
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