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

974
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 149.5
[M+Na]+ 221.15121 158.7
[M+NH4]+ 216.19581 156.1
[M+K]+ 237.12515 151.9
[M-H]- 197.15471 148.2
[M+Na-2H]- 219.13666 151.6
[M]+ 198.16144 150.1
[M]- 198.16254 150.1
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