CID 496745

Nsc698178

Structural Information

Molecular Formula
C14H24O4
SMILES
COCC#CC1(CCCCC1CC(OC)OC)O
InChI
InChI=1S/C14H24O4/c1-16-10-6-9-14(15)8-5-4-7-12(14)11-13(17-2)18-3/h12-13,15H,4-5,7-8,10-11H2,1-3H3
InChIKey
VYDZTCXVHTYSLR-UHFFFAOYSA-N
Compound name
2-(2,2-dimethoxyethyl)-1-(3-methoxyprop-1-ynyl)cyclohexan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

256.16745 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.17473 157.9
[M+Na]+ 279.15667 164.8
[M-H]- 255.16017 158.3
[M+NH4]+ 274.20127 174.3
[M+K]+ 295.13061 161.5
[M+H-H2O]+ 239.16471 147.0
[M+HCOO]- 301.16565 170.2
[M+CH3COO]- 315.18130 198.6
[M+Na-2H]- 277.14212 159.4
[M]+ 256.16690 153.4
[M]- 256.16800 153.4
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.