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

1
Patents

244.99135 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.99863 147.5
[M+Na]+ 267.98057 161.1
[M-H]- 243.98407 153.2
[M+NH4]+ 263.02517 167.4
[M+K]+ 283.95451 157.7
[M+H-H2O]+ 227.98861 143.4
[M+HCOO]- 289.98955 161.9
[M+CH3COO]- 304.00520 185.9
[M+Na-2H]- 265.96602 153.8
[M]+ 244.99080 156.9
[M]- 244.99190 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