CID 514872

Benzenamine, 2-(3,4-dichlorophenoxy)-5-(methylsulfonyl)-

Structural Information

Molecular Formula
C13H11Cl2NO3S
SMILES
CS(=O)(=O)C1=CC(=C(C=C1)OC2=CC(=C(C=C2)Cl)Cl)N
InChI
InChI=1S/C13H11Cl2NO3S/c1-20(17,18)9-3-5-13(12(16)7-9)19-8-2-4-10(14)11(15)6-8/h2-7H,16H2,1H3
InChIKey
JHXBPSKEYDAHNA-UHFFFAOYSA-N
Compound name
2-(3,4-dichlorophenoxy)-5-methylsulfonylaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

330.98367 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.99095 167.7
[M+Na]+ 353.97289 178.9
[M-H]- 329.97639 174.8
[M+NH4]+ 349.01749 183.5
[M+K]+ 369.94683 172.3
[M+H-H2O]+ 313.98093 162.9
[M+HCOO]- 375.98187 177.4
[M+CH3COO]- 389.99752 204.8
[M+Na-2H]- 351.95834 169.8
[M]+ 330.98312 174.1
[M]- 330.98422 174.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe