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-methylsulfonylpyridin-2-yl)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]+ 263.08488 157.6
[M+Na]+ 285.06682 166.7
[M-H]- 261.07032 163.1
[M+NH4]+ 280.11142 173.1
[M+K]+ 301.04076 161.6
[M+H-H2O]+ 245.07486 150.0
[M+HCOO]- 307.07580 175.5
[M+CH3COO]- 321.09145 194.9
[M+Na-2H]- 283.05227 162.0
[M]+ 262.07705 159.0
[M]- 262.07815 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.