CID 246553

Nsc59797

Structural Information

Molecular Formula
C16H22O2
SMILES
C1CC(CCC1C#CC#CC2CCC(CC2)O)O
InChI
InChI=1S/C16H22O2/c17-15-9-5-13(6-10-15)3-1-2-4-14-7-11-16(18)12-8-14/h13-18H,5-12H2
InChIKey
IDCLNYOPCDXDMC-UHFFFAOYSA-N
Compound name
4-[4-(4-hydroxycyclohexyl)buta-1,3-diynyl]cyclohexan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

246.16199 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.16927 165.4
[M+Na]+ 269.15121 173.4
[M-H]- 245.15471 167.0
[M+NH4]+ 264.19581 176.0
[M+K]+ 285.12515 164.9
[M+H-H2O]+ 229.15925 152.0
[M+HCOO]- 291.16019 168.7
[M+CH3COO]- 305.17584 211.4
[M+Na-2H]- 267.13666 163.3
[M]+ 246.16144 150.7
[M]- 246.16254 150.7
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

No patent data available for this compound.