CID 2757334

681260-21-9

Structural Information

Molecular Formula
C13H19ClO3S
SMILES
CCCOC1=C(C=C(C=C1)C(C)(C)C)S(=O)(=O)Cl
InChI
InChI=1S/C13H19ClO3S/c1-5-8-17-11-7-6-10(13(2,3)4)9-12(11)18(14,15)16/h6-7,9H,5,8H2,1-4H3
InChIKey
GMILGTOTIRSNBL-UHFFFAOYSA-N
Compound name
5-tert-butyl-2-propoxybenzenesulfonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

290.07434 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.08162 162.7
[M+Na]+ 313.06356 171.9
[M-H]- 289.06706 167.0
[M+NH4]+ 308.10816 180.4
[M+K]+ 329.03750 167.6
[M+H-H2O]+ 273.07160 158.2
[M+HCOO]- 335.07254 174.1
[M+CH3COO]- 349.08819 197.8
[M+Na-2H]- 311.04901 165.7
[M]+ 290.07379 170.7
[M]- 290.07489 170.7
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

No patent data available for this compound.