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]+ 232.97823 143.2
[M+Na]+ 254.96017 156.6
[M-H]- 230.96367 148.5
[M+NH4]+ 250.00477 162.9
[M+K]+ 270.93411 153.1
[M+H-H2O]+ 214.96821 139.0
[M+HCOO]- 276.96915 158.5
[M+CH3COO]- 290.98480 184.2
[M+Na-2H]- 252.94562 150.1
[M]+ 231.97040 150.1
[M]- 231.97150 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