CID 104428

Heptanedial

Structural Information

Molecular Formula
C7H12O2
SMILES
C(CCC=O)CCC=O
InChI
InChI=1S/C7H12O2/c8-6-4-2-1-3-5-7-9/h6-7H,1-5H2
InChIKey
OOLBRPUFHUSCOS-UHFFFAOYSA-N
Compound name
heptanedial
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

1232
Patents

128.08372 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 129.09100 126.0
[M+Na]+ 151.07294 133.4
[M-H]- 127.07644 126.2
[M+NH4]+ 146.11754 148.3
[M+K]+ 167.04688 132.8
[M+H-H2O]+ 111.08098 121.5
[M+HCOO]- 173.08192 150.4
[M+CH3COO]- 187.09757 172.4
[M+Na-2H]- 149.05839 132.8
[M]+ 128.08317 129.3
[M]- 128.08427 129.3
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