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 142.8
[M+Na]+ 218.09739 150.3
[M-H]- 194.10089 146.3
[M+NH4]+ 213.14199 162.9
[M+K]+ 234.07133 146.8
[M+H-H2O]+ 178.10543 136.9
[M+HCOO]- 240.10637 160.6
[M+CH3COO]- 254.12202 188.4
[M+Na-2H]- 216.08284 143.5
[M]+ 195.10762 144.0
[M]- 195.10872 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.