CID 19981043

2,5,7,7-tetramethyloctanal

Structural Information

Molecular Formula
C12H24O
SMILES
CC(CCC(C)C=O)CC(C)(C)C
InChI
InChI=1S/C12H24O/c1-10(8-12(3,4)5)6-7-11(2)9-13/h9-11H,6-8H2,1-5H3
InChIKey
HZAYXCABCQOHLC-UHFFFAOYSA-N
Compound name
2,5,7,7-tetramethyloctanal
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

65
Patents

184.18271 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.189986 147.4
[M+Na]+ 207.171928 152.7
[M-H]- 183.175434 147.3
[M+NH4]+ 202.216533 167.7
[M+K]+ 223.145868 152.1
[M+H-H2O]+ 167.179970 143.0
[M+HCOO]- 229.180911 166.3
[M+CH3COO]- 243.196561 187.8
[M+Na-2H]- 205.157376 149.6
[M]+ 184.18216142 150.0
[M]- 184.18325858 150.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe