CID 6442707

Safynol

Structural Information

Molecular Formula
C13H12O2
SMILES
C/C=C/C#CC#CC#C/C=C/[C@H](CO)O
InChI
InChI=1S/C13H12O2/c1-2-3-4-5-6-7-8-9-10-11-13(15)12-14/h2-3,10-11,13-15H,12H2,1H3/b3-2+,11-10+/t13-/m1/s1
InChIKey
GVCJUCQUVWZELI-DXFRQSKKSA-N
Compound name
(2R,3E,11E)-trideca-3,11-dien-5,7,9-triyne-1,2-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

200.08372 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.090996 168.1
[M+Na]+ 223.072938 175.7
[M-H]- 199.076444 170.0
[M+NH4]+ 218.117543 175.6
[M+K]+ 239.046878 171.7
[M+H-H2O]+ 183.080980 156.9
[M+HCOO]- 245.081921 170.3
[M+CH3COO]- 259.097571 226.7
[M+Na-2H]- 221.058386 165.6
[M]+ 200.08317142 159.9
[M]- 200.08426858 159.9
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