CID 57171336

163220-69-7

Structural Information

Molecular Formula
C9H5Cl3N2O
SMILES
C1=CC2=C(NC=C2C(=O)C(Cl)(Cl)Cl)N=C1
InChI
InChI=1S/C9H5Cl3N2O/c10-9(11,12)7(15)6-4-14-8-5(6)2-1-3-13-8/h1-4H,(H,13,14)
InChIKey
PUVWKOWEOBZQCT-UHFFFAOYSA-N
Compound name
2,2,2-trichloro-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

261.94675 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.954026 150.9
[M+Na]+ 284.935968 162.3
[M-H]- 260.939474 150.3
[M+NH4]+ 279.980573 168.4
[M+K]+ 300.909908 155.6
[M+H-H2O]+ 244.944010 145.6
[M+HCOO]- 306.944951 155.7
[M+CH3COO]- 320.960601 162.3
[M+Na-2H]- 282.921416 156.3
[M]+ 261.94620142 153.6
[M]- 261.94729858 153.6
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