CID 54595300

2-methyl-3-[(propan-2-ylsulfanyl)methyl]aniline

Structural Information

Molecular Formula
C11H17NS
SMILES
CC1=C(C=CC=C1N)CSC(C)C
InChI
InChI=1S/C11H17NS/c1-8(2)13-7-10-5-4-6-11(12)9(10)3/h4-6,8H,7,12H2,1-3H3
InChIKey
ZMHDEGPQOFBTNS-UHFFFAOYSA-N
Compound name
2-methyl-3-(propan-2-ylsulfanylmethyl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

195.10817 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.11545 143.8
[M+Na]+ 218.09739 155.6
[M+NH4]+ 213.14199 153.3
[M+K]+ 234.07133 146.9
[M-H]- 194.10089 147.3
[M+Na-2H]- 216.08284 149.7
[M]+ 195.10762 147.0
[M]- 195.10872 147.0
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

No patent data available for this compound.