CID 93864

Carbamic acid, n-(4-methyl-2-oxo-2h-1-benzopyran-7-yl)-, ethyl ester

Structural Information

Molecular Formula
C13H13NO4
SMILES
CCOC(=O)NC1=CC2=C(C=C1)C(=CC(=O)O2)C
InChI
InChI=1S/C13H13NO4/c1-3-17-13(16)14-9-4-5-10-8(2)6-12(15)18-11(10)7-9/h4-7H,3H2,1-2H3,(H,14,16)
InChIKey
SGBODDRGQKZBFJ-UHFFFAOYSA-N
Compound name
ethyl N-(4-methyl-2-oxochromen-7-yl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

7
Patents

247.08446 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.09174 151.7
[M+Na]+ 270.07368 161.0
[M-H]- 246.07718 157.7
[M+NH4]+ 265.11828 169.0
[M+K]+ 286.04762 160.0
[M+H-H2O]+ 230.08172 145.0
[M+HCOO]- 292.08266 175.2
[M+CH3COO]- 306.09831 195.6
[M+Na-2H]- 268.05913 159.0
[M]+ 247.08391 156.5
[M]- 247.08501 156.5
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