CID 54594008

3-(methanesulfinylmethyl)-2-methylaniline

Structural Information

Molecular Formula
C9H13NOS
SMILES
CC1=C(C=CC=C1N)CS(=O)C
InChI
InChI=1S/C9H13NOS/c1-7-8(6-12(2)11)4-3-5-9(7)10/h3-5H,6,10H2,1-2H3
InChIKey
UCHVPBMDDDXCOS-UHFFFAOYSA-N
Compound name
2-methyl-3-(methylsulfinylmethyl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

183.0718 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 184.07908 137.0
[M+Na]+ 206.06102 145.4
[M-H]- 182.06452 140.8
[M+NH4]+ 201.10562 157.3
[M+K]+ 222.03496 142.3
[M+H-H2O]+ 166.06906 131.3
[M+HCOO]- 228.07000 155.8
[M+CH3COO]- 242.08565 183.6
[M+Na-2H]- 204.04647 138.6
[M]+ 183.07125 138.1
[M]- 183.07235 138.1
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.