CID 384155

Nsc673444

Structural Information

Molecular Formula
C12H12O4
SMILES
C#CCOCC12C=CC(O1)C3C2C(=O)OC3
InChI
InChI=1S/C12H12O4/c1-2-5-14-7-12-4-3-9(16-12)8-6-15-11(13)10(8)12/h1,3-4,8-10H,5-7H2
InChIKey
AMFXCXYIQYNCFM-UHFFFAOYSA-N
Compound name
1-(prop-2-ynoxymethyl)-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

220.07356 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.080836 144.3
[M+Na]+ 243.062778 157.4
[M-H]- 219.066284 147.9
[M+NH4]+ 238.107383 167.3
[M+K]+ 259.036718 151.4
[M+H-H2O]+ 203.070820 135.9
[M+HCOO]- 265.071761 159.2
[M+CH3COO]- 279.087411 157.0
[M+Na-2H]- 241.048226 148.7
[M]+ 220.07301142 144.0
[M]- 220.07410858 144.0
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

No patent data available for this compound.