CID 60812524

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

Structural Information

Molecular Formula
C9H8ClNO3S
SMILES
CCC1=NC2=C(O1)C=CC(=C2)S(=O)(=O)Cl
InChI
InChI=1S/C9H8ClNO3S/c1-2-9-11-7-5-6(15(10,12)13)3-4-8(7)14-9/h3-5H,2H2,1H3
InChIKey
LKWUMIFXOVBJJM-UHFFFAOYSA-N
Compound name
2-ethyl-1,3-benzoxazole-5-sulfonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

244.99135 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.998626 147.5
[M+Na]+ 267.980568 161.1
[M-H]- 243.984074 153.2
[M+NH4]+ 263.025173 167.4
[M+K]+ 283.954508 157.7
[M+H-H2O]+ 227.988610 143.4
[M+HCOO]- 289.989551 161.9
[M+CH3COO]- 304.005201 185.9
[M+Na-2H]- 265.966016 153.8
[M]+ 244.99080142 156.9
[M]- 244.99189858 156.9
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