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

18
Patents

169.05614 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 170.063416 133.0
[M+Na]+ 192.045358 141.0
[M-H]- 168.048864 136.6
[M+NH4]+ 187.089963 153.6
[M+K]+ 208.019298 138.1
[M+H-H2O]+ 152.053400 127.3
[M+HCOO]- 214.054341 152.2
[M+CH3COO]- 228.069991 179.4
[M+Na-2H]- 190.030806 135.8
[M]+ 169.05559142 133.4
[M]- 169.05668858 133.4
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