CID 13350293

2-(methanesulfinylmethyl)aniline

Structural Information

Molecular Formula
C8H11NOS
SMILES
CS(=O)CC1=CC=CC=C1N
InChI
InChI=1S/C8H11NOS/c1-11(10)6-7-4-2-3-5-8(7)9/h2-5H,6,9H2,1H3
InChIKey
LAXXKLGNKWYFGA-UHFFFAOYSA-N
Compound name
2-(methylsulfinylmethyl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

169.05614 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 170.06342 133.7
[M+Na]+ 192.04536 145.2
[M+NH4]+ 187.08996 142.8
[M+K]+ 208.01930 137.4
[M-H]- 168.04886 136.5
[M+Na-2H]- 190.03081 139.9
[M]+ 169.05559 136.5
[M]- 169.05669 136.5
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

patents stripe