CID 50987701

3-methanesulfonyl-2,5-dimethylbenzene-1-sulfonyl chloride

Structural Information

Molecular Formula
C9H11ClO4S2
SMILES
CC1=CC(=C(C(=C1)S(=O)(=O)Cl)C)S(=O)(=O)C
InChI
InChI=1S/C9H11ClO4S2/c1-6-4-8(15(3,11)12)7(2)9(5-6)16(10,13)14/h4-5H,1-3H3
InChIKey
ZJOWCZXFVXWKDQ-UHFFFAOYSA-N
Compound name
2,5-dimethyl-3-methylsulfonylbenzenesulfonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

281.97873 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.986006 153.9
[M+Na]+ 304.967948 165.0
[M-H]- 280.971454 158.7
[M+NH4]+ 300.012553 171.7
[M+K]+ 320.941888 159.5
[M+H-H2O]+ 264.975990 150.0
[M+HCOO]- 326.976931 161.4
[M+CH3COO]- 340.992581 192.8
[M+Na-2H]- 302.953396 156.5
[M]+ 281.97818142 161.2
[M]- 281.97927858 161.2
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.