CID 9859866

Coumate

Structural Information

Molecular Formula
C10H9NO5S
SMILES
CC1=CC(=O)OC2=C1C=CC(=C2)OS(=O)(=O)N
InChI
InChI=1S/C10H9NO5S/c1-6-4-10(12)15-9-5-7(2-3-8(6)9)16-17(11,13)14/h2-5H,1H3,(H2,11,13,14)
InChIKey
UFGBGFMPBMEVMI-UHFFFAOYSA-N
Compound name
(4-methyl-2-oxochromen-7-yl) sulfamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

31
References

178
Patents

255.02014 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.02742 148.9
[M+Na]+ 278.00936 159.8
[M-H]- 254.01286 154.8
[M+NH4]+ 273.05396 165.9
[M+K]+ 293.98330 158.0
[M+H-H2O]+ 238.01740 143.0
[M+HCOO]- 300.01834 167.3
[M+CH3COO]- 314.03399 192.2
[M+Na-2H]- 275.99481 156.4
[M]+ 255.01959 154.8
[M]- 255.02069 154.8
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