CID 65367584

3-chloro-2-methyl-5-(methylcarbamoyl)benzene-1-sulfonyl chloride

Structural Information

Molecular Formula
C9H9Cl2NO3S
SMILES
CC1=C(C=C(C=C1Cl)C(=O)NC)S(=O)(=O)Cl
InChI
InChI=1S/C9H9Cl2NO3S/c1-5-7(10)3-6(9(13)12-2)4-8(5)16(11,14)15/h3-4H,1-2H3,(H,12,13)
InChIKey
LPXADVSLDCVFDA-UHFFFAOYSA-N
Compound name
3-chloro-2-methyl-5-(methylcarbamoyl)benzenesulfonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

280.96802 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.97530 152.9
[M+Na]+ 303.95724 163.5
[M-H]- 279.96074 157.4
[M+NH4]+ 299.00184 170.9
[M+K]+ 319.93118 158.1
[M+H-H2O]+ 263.96528 149.7
[M+HCOO]- 325.96622 162.2
[M+CH3COO]- 339.98187 195.9
[M+Na-2H]- 301.94269 155.0
[M]+ 280.96747 159.1
[M]- 280.96857 159.1
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.