CID 9877771

73101-64-1

Structural Information

Molecular Formula
C8H7NO4S
SMILES
C1=CC=C2C(=C1)C(=NO2)CS(=O)(=O)O
InChI
InChI=1S/C8H7NO4S/c10-14(11,12)5-7-6-3-1-2-4-8(6)13-9-7/h1-4H,5H2,(H,10,11,12)
InChIKey
BNWNQJBNOQDMHB-UHFFFAOYSA-N
Compound name
1,2-benzoxazol-3-ylmethanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

96
Patents

213.00958 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.016856 139.6
[M+Na]+ 235.998798 151.5
[M-H]- 212.002304 143.6
[M+NH4]+ 231.043403 158.8
[M+K]+ 251.972738 149.6
[M+H-H2O]+ 196.006840 134.9
[M+HCOO]- 258.007781 157.7
[M+CH3COO]- 272.023431 177.5
[M+Na-2H]- 233.984246 147.4
[M]+ 213.00903142 146.0
[M]- 213.01012858 146.0
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