CID 58293040

2742657-95-8

Structural Information

Molecular Formula
C9H13NO2S
SMILES
CNCC1=CC(=CC=C1)S(=O)(=O)C
InChI
InChI=1S/C9H13NO2S/c1-10-7-8-4-3-5-9(6-8)13(2,11)12/h3-6,10H,7H2,1-2H3
InChIKey
FKWPPZXDKXWAQE-UHFFFAOYSA-N
Compound name
N-methyl-1-(3-methylsulfonylphenyl)methanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

199.0667 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.073976 140.5
[M+Na]+ 222.055918 148.8
[M-H]- 198.059424 144.6
[M+NH4]+ 217.100523 160.2
[M+K]+ 238.029858 145.9
[M+H-H2O]+ 182.063960 134.8
[M+HCOO]- 244.064901 159.9
[M+CH3COO]- 258.080551 183.8
[M+Na-2H]- 220.041366 145.7
[M]+ 199.06615142 143.0
[M]- 199.06724858 143.0
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

patents stripe