CID 5743459

Dodecanedial

Structural Information

Molecular Formula
C12H22O2
SMILES
C(CCCCCC=O)CCCCC=O
InChI
InChI=1S/C12H22O2/c13-11-9-7-5-3-1-2-4-6-8-10-12-14/h11-12H,1-10H2
InChIKey
SZCGBFUWBCDIEA-UHFFFAOYSA-N
Compound name
dodecanedial
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

536
Patents

198.16199 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.169266 149.1
[M+Na]+ 221.151208 154.4
[M-H]- 197.154714 148.3
[M+NH4]+ 216.195813 168.5
[M+K]+ 237.125148 152.4
[M+H-H2O]+ 181.159250 143.5
[M+HCOO]- 243.160191 171.8
[M+CH3COO]- 257.175841 187.6
[M+Na-2H]- 219.136656 153.1
[M]+ 198.16144142 154.2
[M]- 198.16253858 154.2
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