CID 13070055

2-amino-5-(methylthio)benzotrifluoride

Structural Information

Molecular Formula
C8H8F3NS
SMILES
CSC1=CC(=C(C=C1)N)C(F)(F)F
InChI
InChI=1S/C8H8F3NS/c1-13-5-2-3-7(12)6(4-5)8(9,10)11/h2-4H,12H2,1H3
InChIKey
ZMHBBQHIIBIBHS-UHFFFAOYSA-N
Compound name
4-methylsulfanyl-2-(trifluoromethyl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

47
Patents

207.03296 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.040236 136.9
[M+Na]+ 230.022178 146.4
[M-H]- 206.025684 136.8
[M+NH4]+ 225.066783 156.3
[M+K]+ 245.996118 142.3
[M+H-H2O]+ 190.030220 128.9
[M+HCOO]- 252.031161 152.0
[M+CH3COO]- 266.046811 186.5
[M+Na-2H]- 228.007626 139.1
[M]+ 207.03241142 133.5
[M]- 207.03350858 133.5
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

patents stripe