CID 4172279

154445-78-0

Structural Information

Molecular Formula
C13H17ClO3S
SMILES
CC1=C(C(=C(C2=C1OC(C2)(C)C)C)S(=O)(=O)Cl)C
InChI
InChI=1S/C13H17ClO3S/c1-7-8(2)12(18(14,15)16)9(3)10-6-13(4,5)17-11(7)10/h6H2,1-5H3
InChIKey
HLJKUZUILACRPQ-UHFFFAOYSA-N
Compound name
2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-sulfonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

168
Patents

288.0587 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.06598 158.3
[M+Na]+ 311.04792 171.2
[M-H]- 287.05142 165.1
[M+NH4]+ 306.09252 180.4
[M+K]+ 327.02186 167.7
[M+H-H2O]+ 271.05596 156.4
[M+HCOO]- 333.05690 169.6
[M+CH3COO]- 347.07255 199.0
[M+Na-2H]- 309.03337 161.4
[M]+ 288.05815 167.4
[M]- 288.05925 167.4
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