CID 12146848

2-(1h-pyrrolo[3,2-b]pyridin-3-yl)acetonitrile

Structural Information

Molecular Formula
C9H7N3
SMILES
C1=CC2=C(C(=CN2)CC#N)N=C1
InChI
InChI=1S/C9H7N3/c10-4-3-7-6-12-8-2-1-5-11-9(7)8/h1-2,5-6,12H,3H2
InChIKey
DBEHPSDNEHUNLN-UHFFFAOYSA-N
Compound name
2-(1H-pyrrolo[3,2-b]pyridin-3-yl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

48
Patents

157.064 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 158.071276 132.5
[M+Na]+ 180.053218 144.6
[M-H]- 156.056724 132.5
[M+NH4]+ 175.097823 150.8
[M+K]+ 196.027158 139.0
[M+H-H2O]+ 140.061260 118.7
[M+HCOO]- 202.062201 151.2
[M+CH3COO]- 216.077851 144.6
[M+Na-2H]- 178.038666 140.2
[M]+ 157.06345142 127.5
[M]- 157.06454858 127.5
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