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

47
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

literature stripe

Patent stripe

patents stripe