CID 511942

4-[(5-methylsulfonyl-2-pyridyl)methyl]aniline

Structural Information

Molecular Formula
C13H14N2O2S
SMILES
CS(=O)(=O)C1=CN=C(C=C1)CC2=CC=C(C=C2)N
InChI
InChI=1S/C13H14N2O2S/c1-18(16,17)13-7-6-12(15-9-13)8-10-2-4-11(14)5-3-10/h2-7,9H,8,14H2,1H3
InChIKey
LNFWFLHFTPUKGI-UHFFFAOYSA-N
Compound name
4-[(5-methylsulfonyl-2-pyridinyl)methyl]aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

262.0776 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.084876 157.6
[M+Na]+ 285.066818 166.7
[M-H]- 261.070324 163.1
[M+NH4]+ 280.111423 173.1
[M+K]+ 301.040758 161.6
[M+H-H2O]+ 245.074860 150.0
[M+HCOO]- 307.075801 175.5
[M+CH3COO]- 321.091451 194.9
[M+Na-2H]- 283.052266 162.0
[M]+ 262.07705142 159.0
[M]- 262.07814858 159.0
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

No patent data available for this compound.