CID 122640

3-oxododecanal

Structural Information

Molecular Formula
C12H22O2
SMILES
CCCCCCCCCC(=O)CC=O
InChI
InChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-9-12(14)10-11-13/h11H,2-10H2,1H3
InChIKey
QBDCOUHKEVYWLO-UHFFFAOYSA-N
Compound name
3-oxododecanal
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

16
References

1362
Patents

198.16199 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.16927 149.8
[M+Na]+ 221.15121 154.9
[M-H]- 197.15471 149.1
[M+NH4]+ 216.19581 169.2
[M+K]+ 237.12515 153.3
[M+H-H2O]+ 181.15925 144.3
[M+HCOO]- 243.16019 171.5
[M+CH3COO]- 257.17584 188.3
[M+Na-2H]- 219.13666 152.5
[M]+ 198.16144 154.2
[M]- 198.16254 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