CID 5281147

Dehydrosafynol

Structural Information

Molecular Formula
C13H10O2
SMILES
C/C=C/C#CC#CC#CC#C[C@H](CO)O
InChI
InChI=1S/C13H10O2/c1-2-3-4-5-6-7-8-9-10-11-13(15)12-14/h2-3,13-15H,12H2,1H3/b3-2+/t13-/m1/s1
InChIKey
CZFQZIRMRQWYEB-YWVDXFKGSA-N
Compound name
(E,2R)-tridec-11-en-3,5,7,9-tetrayne-1,2-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

6
Patents

198.06808 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.07536 164.2
[M+Na]+ 221.05730 169.5
[M-H]- 197.06080 167.5
[M+NH4]+ 216.10190 168.3
[M+K]+ 237.03124 166.9
[M+H-H2O]+ 181.06534 157.1
[M+HCOO]- 243.06628 164.2
[M+CH3COO]- 257.08193 241.7
[M+Na-2H]- 219.04275 161.2
[M]+ 198.06753 158.9
[M]- 198.06863 158.9
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