CID 342169

Nsc377716

Structural Information

Molecular Formula
C13H14O4
SMILES
CC(=C)C#CC1(C=C(C(=CC1=O)OC)OC)O
InChI
InChI=1S/C13H14O4/c1-9(2)5-6-13(15)8-11(17-4)10(16-3)7-12(13)14/h7-8,15H,1H2,2-4H3
InChIKey
PXYSBUOEKAZHSR-UHFFFAOYSA-N
Compound name
6-hydroxy-3,4-dimethoxy-6-(3-methylbut-3-en-1-ynyl)cyclohexa-2,4-dien-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

234.0892 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.09648 150.3
[M+Na]+ 257.07842 161.5
[M-H]- 233.08192 152.2
[M+NH4]+ 252.12302 168.1
[M+K]+ 273.05236 157.4
[M+H-H2O]+ 217.08646 140.1
[M+HCOO]- 279.08740 165.8
[M+CH3COO]- 293.10305 195.9
[M+Na-2H]- 255.06387 152.6
[M]+ 234.08865 147.4
[M]- 234.08975 147.4
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.