CID 2354794

4-((trifluoromethyl)sulfinyl)aniline

Structural Information

Molecular Formula
C7H6F3NOS
SMILES
C1=CC(=CC=C1N)S(=O)C(F)(F)F
InChI
InChI=1S/C7H6F3NOS/c8-7(9,10)13(12)6-3-1-5(11)2-4-6/h1-4H,11H2
InChIKey
KVWKPVIFLYKWDP-UHFFFAOYSA-N
Compound name
4-(trifluoromethylsulfinyl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

20
Patents

209.01222 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 210.01950 135.8
[M+Na]+ 232.00144 144.7
[M-H]- 208.00494 135.5
[M+NH4]+ 227.04604 154.6
[M+K]+ 247.97538 141.1
[M+H-H2O]+ 192.00948 127.7
[M+HCOO]- 254.01042 150.6
[M+CH3COO]- 268.02607 184.3
[M+Na-2H]- 229.98689 138.1
[M]+ 209.01167 131.8
[M]- 209.01277 131.8
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