CID 110697

2,3-dimethylpent-4-enal

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

56
Patents

112.08881 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 113.096086 123.4
[M+Na]+ 135.078028 130.4
[M-H]- 111.081534 123.8
[M+NH4]+ 130.122633 146.2
[M+K]+ 151.051968 130.2
[M+H-H2O]+ 95.086070 119.3
[M+HCOO]- 157.087011 145.5
[M+CH3COO]- 171.102661 172.1
[M+Na-2H]- 133.063476 127.6
[M]+ 112.08826142 123.8
[M]- 112.08935858 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