CID 5388414

Nsc635923

Structural Information

Molecular Formula
C13H14O4
SMILES
CCOC(=O)/C=C\1/C(C2=CC=CC=C2O1)(C)O
InChI
InChI=1S/C13H14O4/c1-3-16-12(14)8-11-13(2,15)9-6-4-5-7-10(9)17-11/h4-8,15H,3H2,1-2H3/b11-8-
InChIKey
SBRZYYWEKHKJJN-FLIBITNWSA-N
Compound name
ethyl (2Z)-2-(3-hydroxy-3-methyl-1-benzofuran-2-ylidene)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

234.0892 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.09648 150.3
[M+Na]+ 257.07842 159.1
[M-H]- 233.08192 154.5
[M+NH4]+ 252.12302 171.3
[M+K]+ 273.05236 157.4
[M+H-H2O]+ 217.08646 145.9
[M+HCOO]- 279.08740 170.6
[M+CH3COO]- 293.10305 186.4
[M+Na-2H]- 255.06387 155.4
[M]+ 234.08865 153.2
[M]- 234.08975 153.2
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.