CID 156281

74222-95-0

Structural Information

Molecular Formula
C9H7NO5S
SMILES
COC(=O)C1=CC=CC=C1S(=O)(=O)N=C=O
InChI
InChI=1S/C9H7NO5S/c1-15-9(12)7-4-2-3-5-8(7)16(13,14)10-6-11/h2-5H,1H3
InChIKey
HVQWYKPSNHGIDD-UHFFFAOYSA-N
Compound name
methyl 2-isocyanatosulfonylbenzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

314
Patents

241.00449 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.01177 146.9
[M+Na]+ 263.99371 155.8
[M-H]- 239.99721 152.6
[M+NH4]+ 259.03831 165.1
[M+K]+ 279.96765 154.1
[M+H-H2O]+ 224.00175 140.6
[M+HCOO]- 286.00269 168.1
[M+CH3COO]- 300.01834 189.6
[M+Na-2H]- 261.97916 152.1
[M]+ 241.00394 152.8
[M]- 241.00504 152.8
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