CID 158300

83056-32-0

Structural Information

Molecular Formula
C10H9NO5S
SMILES
COC(=O)C1=CC=CC=C1CS(=O)(=O)N=C=O
InChI
InChI=1S/C10H9NO5S/c1-16-10(13)9-5-3-2-4-8(9)6-17(14,15)11-7-12/h2-5H,6H2,1H3
InChIKey
HPFGDWSUQHUCBU-UHFFFAOYSA-N
Compound name
methyl 2-(isocyanatosulfonylmethyl)benzoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

6
Patents

255.02014 Da
Monoisotopic Mass

2.1
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

No literature data available for this compound.

Patent stripe

patents stripe