CID 10845984

3-methyl-4-[(trifluoromethyl)sulfanyl]aniline

Structural Information

Molecular Formula
C8H8F3NS
SMILES
CC1=C(C=CC(=C1)N)SC(F)(F)F
InChI
InChI=1S/C8H8F3NS/c1-5-4-6(12)2-3-7(5)13-8(9,10)11/h2-4H,12H2,1H3
InChIKey
KYTGREIWAGIICV-UHFFFAOYSA-N
Compound name
3-methyl-4-(trifluoromethylsulfanyl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

207.03296 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.04024 136.9
[M+Na]+ 230.02218 146.4
[M-H]- 206.02568 136.8
[M+NH4]+ 225.06678 156.3
[M+K]+ 245.99612 142.3
[M+H-H2O]+ 190.03022 128.9
[M+HCOO]- 252.03116 152.0
[M+CH3COO]- 266.04681 186.5
[M+Na-2H]- 228.00763 139.1
[M]+ 207.03241 133.5
[M]- 207.03351 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