CID 36995503

5-(trifluoromethyl)-1h-pyrrolo[2,3-b]pyridine-3-carbaldehyde

Structural Information

Molecular Formula
C9H5F3N2O
SMILES
C1=C(C=NC2=C1C(=CN2)C=O)C(F)(F)F
InChI
InChI=1S/C9H5F3N2O/c10-9(11,12)6-1-7-5(4-15)2-13-8(7)14-3-6/h1-4H,(H,13,14)
InChIKey
KZSQRUZLWCOUOV-UHFFFAOYSA-N
Compound name
5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

214.0354 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.04268 139.3
[M+Na]+ 237.02462 151.5
[M-H]- 213.02812 137.1
[M+NH4]+ 232.06922 157.9
[M+K]+ 252.99856 146.5
[M+H-H2O]+ 197.03266 130.6
[M+HCOO]- 259.03360 157.4
[M+CH3COO]- 273.04925 182.5
[M+Na-2H]- 235.01007 146.1
[M]+ 214.03485 136.9
[M]- 214.03595 136.9
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

patents stripe