CID 2779962

2-(1h-pyrrol-1-yl)-5-(trifluoromethyl)aniline

Structural Information

Molecular Formula
C11H9F3N2
SMILES
C1=CN(C=C1)C2=C(C=C(C=C2)C(F)(F)F)N
InChI
InChI=1S/C11H9F3N2/c12-11(13,14)8-3-4-10(9(15)7-8)16-5-1-2-6-16/h1-7H,15H2
InChIKey
BTLPAJJJYDQMKE-UHFFFAOYSA-N
Compound name
2-pyrrol-1-yl-5-(trifluoromethyl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

9
Patents

226.07178 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.07906 144.3
[M+Na]+ 249.06100 153.9
[M-H]- 225.06450 146.1
[M+NH4]+ 244.10560 162.6
[M+K]+ 265.03494 149.3
[M+H-H2O]+ 209.06904 134.8
[M+HCOO]- 271.06998 164.8
[M+CH3COO]- 285.08563 189.9
[M+Na-2H]- 247.04645 148.4
[M]+ 226.07123 138.8
[M]- 226.07233 138.8
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

No patent data available for this compound.