CID 21656478

1,3-benzoxazole-6-sulfonyl chloride

Structural Information

Molecular Formula
C7H4ClNO3S
SMILES
C1=CC2=C(C=C1S(=O)(=O)Cl)OC=N2
InChI
InChI=1S/C7H4ClNO3S/c8-13(10,11)5-1-2-6-7(3-5)12-4-9-6/h1-4H
InChIKey
DJUJCYDIJTVPHD-UHFFFAOYSA-N
Compound name
1,3-benzoxazole-6-sulfonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

216.96004 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.967316 138.4
[M+Na]+ 239.949258 152.0
[M-H]- 215.952764 144.0
[M+NH4]+ 234.993863 159.1
[M+K]+ 255.923198 149.1
[M+H-H2O]+ 199.957300 134.4
[M+HCOO]- 261.958241 153.4
[M+CH3COO]- 275.973891 178.7
[M+Na-2H]- 237.934706 146.3
[M]+ 216.95949142 146.6
[M]- 216.96058858 146.6
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