CID 90774

7-hydroxy-2,3,7-trimethyloctanal

Structural Information

Molecular Formula
C11H22O2
SMILES
CC(CCCC(C)(C)O)C(C)C=O
InChI
InChI=1S/C11H22O2/c1-9(10(2)8-12)6-5-7-11(3,4)13/h8-10,13H,5-7H2,1-4H3
InChIKey
VPDIJXJVEYAHAP-UHFFFAOYSA-N
Compound name
7-hydroxy-2,3,7-trimethyloctanal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

186.16199 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.169266 146.8
[M+Na]+ 209.151208 151.9
[M-H]- 185.154714 145.3
[M+NH4]+ 204.195813 166.1
[M+K]+ 225.125148 151.1
[M+H-H2O]+ 169.159250 142.5
[M+HCOO]- 231.160191 164.6
[M+CH3COO]- 245.175841 184.6
[M+Na-2H]- 207.136656 149.0
[M]+ 186.16144142 148.5
[M]- 186.16253858 148.5
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