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]+ 196.115446 142.8
[M+Na]+ 218.097388 150.3
[M-H]- 194.100894 146.3
[M+NH4]+ 213.141993 162.9
[M+K]+ 234.071328 146.8
[M+H-H2O]+ 178.105430 136.9
[M+HCOO]- 240.106371 160.6
[M+CH3COO]- 254.122021 188.4
[M+Na-2H]- 216.082836 143.5
[M]+ 195.10762142 144.0
[M]- 195.10871858 144.0
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.