CID 213848

1,8-octanediol, 2,2,7,7-tetramethyl-

Structural Information

Molecular Formula
C12H26O2
SMILES
CC(C)(CCCCC(C)(C)CO)CO
InChI
InChI=1S/C12H26O2/c1-11(2,9-13)7-5-6-8-12(3,4)10-14/h13-14H,5-10H2,1-4H3
InChIKey
SMYWXTFVRVVDGL-UHFFFAOYSA-N
Compound name
2,2,7,7-tetramethyloctane-1,8-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

75
Patents

202.19328 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.20056 153.4
[M+Na]+ 225.18250 158.1
[M-H]- 201.18600 150.3
[M+NH4]+ 220.22710 171.6
[M+K]+ 241.15644 156.3
[M+H-H2O]+ 185.19054 149.5
[M+HCOO]- 247.19148 169.5
[M+CH3COO]- 261.20713 184.8
[M+Na-2H]- 223.16795 157.7
[M]+ 202.19273 155.0
[M]- 202.19383 155.0
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