CID 43173616

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

Structural Information

Molecular Formula
C8H6ClNO3S
SMILES
CC1=NC2=C(O1)C=CC(=C2)S(=O)(=O)Cl
InChI
InChI=1S/C8H6ClNO3S/c1-5-10-7-4-6(14(9,11)12)2-3-8(7)13-5/h2-4H,1H3
InChIKey
SSSRYMIBBDEIES-UHFFFAOYSA-N
Compound name
2-methyl-1,3-benzoxazole-5-sulfonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

230.9757 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.98298 142.8
[M+Na]+ 253.96492 156.8
[M-H]- 229.96842 148.7
[M+NH4]+ 249.00952 163.3
[M+K]+ 269.93886 153.7
[M+H-H2O]+ 213.97296 138.9
[M+HCOO]- 275.97390 157.5
[M+CH3COO]- 289.98955 182.9
[M+Na-2H]- 251.95037 149.6
[M]+ 230.97515 151.8
[M]- 230.97625 151.8
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