CID 13386652

77375-79-2

Structural Information

Molecular Formula
C10H9NO5S
SMILES
CCOC(=O)C1=CC=CC=C1S(=O)(=O)N=C=O
InChI
InChI=1S/C10H9NO5S/c1-2-16-10(13)8-5-3-4-6-9(8)17(14,15)11-7-12/h3-6H,2H2,1H3
InChIKey
SQURCHYIFCYSOF-UHFFFAOYSA-N
Compound name
ethyl 2-isocyanatosulfonylbenzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

32
Patents

255.02014 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.02742 151.5
[M+Na]+ 278.00936 159.9
[M-H]- 254.01286 156.9
[M+NH4]+ 273.05396 169.0
[M+K]+ 293.98330 157.9
[M+H-H2O]+ 238.01740 144.9
[M+HCOO]- 300.01834 172.3
[M+CH3COO]- 314.03399 192.6
[M+Na-2H]- 275.99481 156.1
[M]+ 255.01959 157.6
[M]- 255.02069 157.6
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