CID 470514

Chembl339821

Structural Information

Molecular Formula
C11H9BrClN3O2S
SMILES
C1=CC(=CC(=C1)Br)CS(=O)(=O)C2=NC(=CC(=N2)Cl)N
InChI
InChI=1S/C11H9BrClN3O2S/c12-8-3-1-2-7(4-8)6-19(17,18)11-15-9(13)5-10(14)16-11/h1-5H,6H2,(H2,14,15,16)
InChIKey
UDKQCNPSQXVKKZ-UHFFFAOYSA-N
Compound name
2-[(3-bromophenyl)methylsulfonyl]-6-chloropyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

20
Patents

360.92874 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.93602 157.0
[M+Na]+ 383.91796 171.3
[M-H]- 359.92146 164.2
[M+NH4]+ 378.96256 172.3
[M+K]+ 399.89190 156.5
[M+H-H2O]+ 343.92600 156.3
[M+HCOO]- 405.92694 167.9
[M+CH3COO]- 419.94259 205.4
[M+Na-2H]- 381.90341 163.5
[M]+ 360.92819 179.0
[M]- 360.92929 179.0
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