CID 9810884

471843-75-1

Structural Information

Molecular Formula
C16H16N4O
SMILES
C[C@H](C1=CC=C(C=C1)C(=O)NC2=C3C=CNC3=NC=C2)N
InChI
InChI=1S/C16H16N4O/c1-10(17)11-2-4-12(5-3-11)16(21)20-14-7-9-19-15-13(14)6-8-18-15/h2-10H,17H2,1H3,(H2,18,19,20,21)/t10-/m1/s1
InChIKey
JTVBXQAYBIJXRP-SNVBAGLBSA-N
Compound name
4-[(1R)-1-aminoethyl]-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

35
References

666
Patents

280.13242 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.139696 163.4
[M+Na]+ 303.121638 170.8
[M-H]- 279.125144 167.4
[M+NH4]+ 298.166243 177.8
[M+K]+ 319.095578 165.2
[M+H-H2O]+ 263.129680 154.7
[M+HCOO]- 325.130621 185.0
[M+CH3COO]- 339.146271 174.2
[M+Na-2H]- 301.107086 168.0
[M]+ 280.13187142 161.4
[M]- 280.13296858 161.4
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