CID 98403

Adoxal

Structural Information

Molecular Formula
C14H26O
SMILES
CC(CCCC(C)C=O)CCC=C(C)C
InChI
InChI=1S/C14H26O/c1-12(2)7-5-8-13(3)9-6-10-14(4)11-15/h7,11,13-14H,5-6,8-10H2,1-4H3
InChIKey
UEGBWDUVDAKUGA-UHFFFAOYSA-N
Compound name
2,6,10-trimethylundec-9-enal
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

5786
Patents

210.19836 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.20564 156.5
[M+Na]+ 233.18758 160.5
[M-H]- 209.19108 155.7
[M+NH4]+ 228.23218 175.5
[M+K]+ 249.16152 158.8
[M+H-H2O]+ 193.19562 151.1
[M+HCOO]- 255.19656 175.4
[M+CH3COO]- 269.21221 193.4
[M+Na-2H]- 231.17303 155.6
[M]+ 210.19781 158.9
[M]- 210.19891 158.9
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