CID 11390621

1,2-benzoxazol-3-ylmethanesulfonyl chloride

Structural Information

Molecular Formula
C8H6ClNO3S
SMILES
C1=CC=C2C(=C1)C(=NO2)CS(=O)(=O)Cl
InChI
InChI=1S/C8H6ClNO3S/c9-14(11,12)5-7-6-3-1-2-4-8(6)13-10-7/h1-4H,5H2
InChIKey
ZREYTLWEJMYKRX-UHFFFAOYSA-N
Compound name
1,2-benzoxazol-3-ylmethanesulfonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

89
Patents

230.9757 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.982976 143.1
[M+Na]+ 253.964918 156.2
[M-H]- 229.968424 148.5
[M+NH4]+ 249.009523 163.2
[M+K]+ 269.938858 153.1
[M+H-H2O]+ 213.972960 138.9
[M+HCOO]- 275.973901 157.8
[M+CH3COO]- 289.989551 181.7
[M+Na-2H]- 251.950366 150.5
[M]+ 230.97515142 151.7
[M]- 230.97624858 151.7
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