CID 511954

N-[(4-bromophenyl)methyl]-5-methylsulfonyl-pyridin-2-amine

Structural Information

Molecular Formula
C13H13BrN2O2S
SMILES
CS(=O)(=O)C1=CN=C(C=C1)NCC2=CC=C(C=C2)Br
InChI
InChI=1S/C13H13BrN2O2S/c1-19(17,18)12-6-7-13(16-9-12)15-8-10-2-4-11(14)5-3-10/h2-7,9H,8H2,1H3,(H,15,16)
InChIKey
QQCBVFYIWGNTDZ-UHFFFAOYSA-N
Compound name
N-[(4-bromophenyl)methyl]-5-methylsulfonylpyridin-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

339.9881 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.99538 157.8
[M+Na]+ 362.97732 169.7
[M-H]- 338.98082 166.1
[M+NH4]+ 358.02192 174.3
[M+K]+ 378.95126 156.5
[M+H-H2O]+ 322.98536 156.4
[M+HCOO]- 384.98630 174.2
[M+CH3COO]- 399.00195 204.4
[M+Na-2H]- 360.96277 165.0
[M]+ 339.98755 178.7
[M]- 339.98865 178.7
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.