CID 222488

2,5-bis(propan-2-yl)benzene-1-sulfonyl chloride

Structural Information

Molecular Formula
C12H17ClO2S
SMILES
CC(C)C1=CC(=C(C=C1)C(C)C)S(=O)(=O)Cl
InChI
InChI=1S/C12H17ClO2S/c1-8(2)10-5-6-11(9(3)4)12(7-10)16(13,14)15/h5-9H,1-4H3
InChIKey
OUZQFXRSNCKYFE-UHFFFAOYSA-N
Compound name
2,5-di(propan-2-yl)benzenesulfonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

260.06378 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.07106 152.5
[M+Na]+ 283.05300 161.4
[M-H]- 259.05650 157.0
[M+NH4]+ 278.09760 171.3
[M+K]+ 299.02694 157.3
[M+H-H2O]+ 243.06104 148.3
[M+HCOO]- 305.06198 163.6
[M+CH3COO]- 319.07763 194.7
[M+Na-2H]- 281.03845 153.0
[M]+ 260.06323 158.3
[M]- 260.06433 158.3
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