CID 22421116

3-(1-methylcyclopropyl)propanal

Structural Information

Molecular Formula
C7H12O
SMILES
CC1(CC1)CCC=O
InChI
InChI=1S/C7H12O/c1-7(4-5-7)3-2-6-8/h6H,2-5H2,1H3
InChIKey
DGFPYIKCOKQJPR-UHFFFAOYSA-N
Compound name
3-(1-methylcyclopropyl)propanal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

93
Patents

112.08881 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 113.096086 124.2
[M+Na]+ 135.078028 133.9
[M-H]- 111.081534 129.3
[M+NH4]+ 130.122633 144.2
[M+K]+ 151.051968 133.2
[M+H-H2O]+ 95.086070 119.8
[M+HCOO]- 157.087011 148.1
[M+CH3COO]- 171.102661 173.2
[M+Na-2H]- 133.063476 132.4
[M]+ 112.08826142 128.1
[M]- 112.08935858 128.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe