CID 47002325

[3-(methanesulfonylmethyl)phenyl]methanamine

Structural Information

Molecular Formula
C9H13NO2S
SMILES
CS(=O)(=O)CC1=CC=CC(=C1)CN
InChI
InChI=1S/C9H13NO2S/c1-13(11,12)7-9-4-2-3-8(5-9)6-10/h2-5H,6-7,10H2,1H3
InChIKey
IGZNDNGPEIYQPX-UHFFFAOYSA-N
Compound name
[3-(methylsulfonylmethyl)phenyl]methanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
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 141.0
[M+Na]+ 222.055918 149.3
[M-H]- 198.059424 144.5
[M+NH4]+ 217.100523 160.4
[M+K]+ 238.029858 146.0
[M+H-H2O]+ 182.063960 135.3
[M+HCOO]- 244.064901 159.8
[M+CH3COO]- 258.080551 183.2
[M+Na-2H]- 220.041366 145.1
[M]+ 199.06615142 142.5
[M]- 199.06724858 142.5
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