CID 27999

3-ketocarbofuran

Structural Information

Molecular Formula
C12H13NO4
SMILES
CC1(C(=O)C2=C(O1)C(=CC=C2)OC(=O)NC)C
InChI
InChI=1S/C12H13NO4/c1-12(2)10(14)7-5-4-6-8(9(7)17-12)16-11(15)13-3/h4-6H,1-3H3,(H,13,15)
InChIKey
WXNZYYXXILQTKX-UHFFFAOYSA-N
Compound name
(2,2-dimethyl-3-oxo-1-benzofuran-7-yl) N-methylcarbamate
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

12
References

20
Patents

235.08446 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.09174 148.1
[M+Na]+ 258.07368 157.7
[M-H]- 234.07718 154.2
[M+NH4]+ 253.11828 169.7
[M+K]+ 274.04762 157.1
[M+H-H2O]+ 218.08172 143.5
[M+HCOO]- 280.08266 171.2
[M+CH3COO]- 294.09831 192.2
[M+Na-2H]- 256.05913 154.2
[M]+ 235.08391 152.3
[M]- 235.08501 152.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe