CID 19009189

4414-72-6

Structural Information

Molecular Formula
C9H7N3
SMILES
C1=CC2=C(N=C1)N(C=C2)CC#N
InChI
InChI=1S/C9H7N3/c10-4-7-12-6-3-8-2-1-5-11-9(8)12/h1-3,5-6H,7H2
InChIKey
QFRSJEMJAHKICE-UHFFFAOYSA-N
Compound name
2-pyrrolo[2,3-b]pyridin-1-ylacetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

31
Patents

157.064 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 158.071276 131.2
[M+Na]+ 180.053218 143.6
[M-H]- 156.056724 132.3
[M+NH4]+ 175.097823 150.0
[M+K]+ 196.027158 138.7
[M+H-H2O]+ 140.061260 117.0
[M+HCOO]- 202.062201 151.2
[M+CH3COO]- 216.077851 143.8
[M+Na-2H]- 178.038666 139.2
[M]+ 157.06345142 127.8
[M]- 157.06454858 127.8
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