CID 483463

Bdbm1799

Structural Information

Molecular Formula
C14H9F3N2O2S
SMILES
C1=CC(=CC(=C1)S(=O)(=O)C2=CC=CC(=C2C#N)N)C(F)(F)F
InChI
InChI=1S/C14H9F3N2O2S/c15-14(16,17)9-3-1-4-10(7-9)22(20,21)13-6-2-5-12(19)11(13)8-18/h1-7H,19H2
InChIKey
LBXSOCLEAQJVNU-UHFFFAOYSA-N
Compound name
2-amino-6-[3-(trifluoromethyl)phenyl]sulfonylbenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

326.0337 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.04098 178.6
[M+Na]+ 349.02292 189.8
[M-H]- 325.02642 180.8
[M+NH4]+ 344.06752 191.0
[M+K]+ 364.99686 183.9
[M+H-H2O]+ 309.03096 162.9
[M+HCOO]- 371.03190 189.3
[M+CH3COO]- 385.04755 215.2
[M+Na-2H]- 347.00837 179.7
[M]+ 326.03315 170.9
[M]- 326.03425 170.9
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

No patent data available for this compound.