CID 121452

Biformyne

Structural Information

Molecular Formula
C9H6O2
SMILES
C#CC#CC#C[C@H]1[C@@H](O1)CO
InChI
InChI=1S/C9H6O2/c1-2-3-4-5-6-8-9(7-10)11-8/h1,8-10H,7H2/t8-,9-/m0/s1
InChIKey
IIUXKFHSJIUAFU-IUCAKERBSA-N
Compound name
[(2S,3S)-3-hexa-1,3,5-triynyloxiran-2-yl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

146.03677 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 147.04405 146.2
[M+Na]+ 169.02599 161.8
[M-H]- 145.02949 152.8
[M+NH4]+ 164.07059 155.2
[M+K]+ 184.99993 154.8
[M+H-H2O]+ 129.03403 138.7
[M+HCOO]- 191.03497 152.4
[M+CH3COO]- 205.05062 225.8
[M+Na-2H]- 167.01144 149.2
[M]+ 146.03622 143.0
[M]- 146.03732 143.0
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

patents stripe