CID 59854061

3-amino-1,2-benzoxazole-5-sulfonyl chloride

Structural Information

Molecular Formula
C7H5ClN2O3S
SMILES
C1=CC2=C(C=C1S(=O)(=O)Cl)C(=NO2)N
InChI
InChI=1S/C7H5ClN2O3S/c8-14(11,12)4-1-2-6-5(3-4)7(9)10-13-6/h1-3H,(H2,9,10)
InChIKey
UMAXYGVALBAZOK-UHFFFAOYSA-N
Compound name
3-amino-1,2-benzoxazole-5-sulfonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

231.97095 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.978226 143.2
[M+Na]+ 254.960168 156.6
[M-H]- 230.963674 148.5
[M+NH4]+ 250.004773 162.9
[M+K]+ 270.934108 153.1
[M+H-H2O]+ 214.968210 139.0
[M+HCOO]- 276.969151 158.5
[M+CH3COO]- 290.984801 184.2
[M+Na-2H]- 252.945616 150.1
[M]+ 231.97040142 150.1
[M]- 231.97149858 150.1
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