CID 2735934

2-amino-3-(methylthiomethyl)benzotrifluoride

Structural Information

Molecular Formula
C9H10F3NS
SMILES
CSCC1=C(C(=CC=C1)C(F)(F)F)N
InChI
InChI=1S/C9H10F3NS/c1-14-5-6-3-2-4-7(8(6)13)9(10,11)12/h2-4H,5,13H2,1H3
InChIKey
AWUFEMPPABUXSZ-UHFFFAOYSA-N
Compound name
2-(methylsulfanylmethyl)-6-(trifluoromethyl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

66
Patents

221.0486 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.05588 141.4
[M+Na]+ 244.03782 150.5
[M-H]- 220.04132 141.1
[M+NH4]+ 239.08242 160.3
[M+K]+ 260.01176 146.1
[M+H-H2O]+ 204.04586 133.3
[M+HCOO]- 266.04680 156.2
[M+CH3COO]- 280.06245 189.5
[M+Na-2H]- 242.02327 143.1
[M]+ 221.04805 138.4
[M]- 221.04915 138.4
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.