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
2
Annotation Hits

0
References

64
Patents

184.18271 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.18999 147.4
[M+Na]+ 207.17193 152.7
[M-H]- 183.17543 147.3
[M+NH4]+ 202.21653 167.7
[M+K]+ 223.14587 152.1
[M+H-H2O]+ 167.17997 143.0
[M+HCOO]- 229.18091 166.3
[M+CH3COO]- 243.19656 187.8
[M+Na-2H]- 205.15738 149.6
[M]+ 184.18216 150.0
[M]- 184.18326 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