CID 79835

1,4-bis(1-hydroxycyclohexyl)-1,3-butadiyne

Structural Information

Molecular Formula
C16H22O2
SMILES
C1CCC(CC1)(C#CC#CC2(CCCCC2)O)O
InChI
InChI=1S/C16H22O2/c17-15(9-3-1-4-10-15)13-7-8-14-16(18)11-5-2-6-12-16/h17-18H,1-6,9-12H2
InChIKey
KJOFBMLTQUHDCL-UHFFFAOYSA-N
Compound name
1-[4-(1-hydroxycyclohexyl)buta-1,3-diynyl]cyclohexan-1-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

20
Patents

246.16199 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.16927 170.3
[M+Na]+ 269.15121 179.4
[M-H]- 245.15471 172.4
[M+NH4]+ 264.19581 183.4
[M+K]+ 285.12515 168.8
[M+H-H2O]+ 229.15925 157.4
[M+HCOO]- 291.16019 173.7
[M+CH3COO]- 305.17584 209.5
[M+Na-2H]- 267.13666 170.2
[M]+ 246.16144 155.9
[M]- 246.16254 155.9
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