CID 13285356

90929-73-0

Structural Information

Molecular Formula
C9H7BrN2O
SMILES
C1=CC2=C(NC=C2C(=O)CBr)N=C1
InChI
InChI=1S/C9H7BrN2O/c10-4-8(13)7-5-12-9-6(7)2-1-3-11-9/h1-3,5H,4H2,(H,11,12)
InChIKey
HRNCQDZUEOUQJP-UHFFFAOYSA-N
Compound name
2-bromo-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

237.97418 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.98146 142.0
[M+Na]+ 260.96340 155.3
[M-H]- 236.96690 146.0
[M+NH4]+ 256.00800 163.0
[M+K]+ 276.93734 143.5
[M+H-H2O]+ 220.97144 141.8
[M+HCOO]- 282.97238 161.7
[M+CH3COO]- 296.98803 157.0
[M+Na-2H]- 258.94885 150.3
[M]+ 237.97363 161.2
[M]- 237.97473 161.2
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