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

18
Patents

146.03677 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 147.044046 146.2
[M+Na]+ 169.025988 161.8
[M-H]- 145.029494 152.8
[M+NH4]+ 164.070593 155.2
[M+K]+ 184.999928 154.8
[M+H-H2O]+ 129.034030 138.7
[M+HCOO]- 191.034971 152.4
[M+CH3COO]- 205.050621 225.8
[M+Na-2H]- 167.011436 149.2
[M]+ 146.03622142 143.0
[M]- 146.03731858 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