CID 109234

68227-33-8

Structural Information

Molecular Formula
C16H30O2
SMILES
CC(C)CCC(C)(C#CC(C)(CCC(C)C)O)O
InChI
InChI=1S/C16H30O2/c1-13(2)7-9-15(5,17)11-12-16(6,18)10-8-14(3)4/h13-14,17-18H,7-10H2,1-6H3
InChIKey
RHRRUYIZUBAQTQ-UHFFFAOYSA-N
Compound name
2,5,8,11-tetramethyldodec-6-yne-5,8-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1312
Patents

254.22458 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.23186 168.9
[M+Na]+ 277.21380 174.3
[M-H]- 253.21730 165.6
[M+NH4]+ 272.25840 183.3
[M+K]+ 293.18774 172.0
[M+H-H2O]+ 237.22184 158.8
[M+HCOO]- 299.22278 177.5
[M+CH3COO]- 313.23843 202.1
[M+Na-2H]- 275.19925 168.4
[M]+ 254.22403 164.6
[M]- 254.22513 164.6
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