CID 54593942

2-methyl-1,3-benzoxazole-6-sulfonyl chloride

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

37
Patents

230.9757 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.982976 142.8
[M+Na]+ 253.964918 156.8
[M-H]- 229.968424 148.7
[M+NH4]+ 249.009523 163.3
[M+K]+ 269.938858 153.7
[M+H-H2O]+ 213.972960 138.9
[M+HCOO]- 275.973901 157.5
[M+CH3COO]- 289.989551 182.9
[M+Na-2H]- 251.950366 149.6
[M]+ 230.97515142 151.8
[M]- 230.97624858 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