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

literature stripe

Patent stripe

patents stripe