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]+ 282.98601 153.9
[M+Na]+ 304.96795 165.0
[M-H]- 280.97145 158.7
[M+NH4]+ 300.01255 171.7
[M+K]+ 320.94189 159.5
[M+H-H2O]+ 264.97599 150.0
[M+HCOO]- 326.97693 161.4
[M+CH3COO]- 340.99258 192.8
[M+Na-2H]- 302.95340 156.5
[M]+ 281.97818 161.2
[M]- 281.97928 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.