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

22
Patents

235.08446 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.091736 148.1
[M+Na]+ 258.073678 157.7
[M-H]- 234.077184 154.2
[M+NH4]+ 253.118283 169.7
[M+K]+ 274.047618 157.1
[M+H-H2O]+ 218.081720 143.5
[M+HCOO]- 280.082661 171.2
[M+CH3COO]- 294.098311 192.2
[M+Na-2H]- 256.059126 154.2
[M]+ 235.08391142 152.3
[M]- 235.08500858 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