CID 25110470

1449747-00-5

Structural Information

Molecular Formula
C21H19N3O2
SMILES
CC1=CC(=C(N1CC2=CC=CC=C2)C)C(=O)CN3C=C(C=CC3=O)C#N
InChI
InChI=1S/C21H19N3O2/c1-15-10-19(16(2)24(15)13-17-6-4-3-5-7-17)20(25)14-23-12-18(11-22)8-9-21(23)26/h3-10,12H,13-14H2,1-2H3
InChIKey
FMYGNANMYYHBSU-UHFFFAOYSA-N
Compound name
1-[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-6-oxopyridine-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

27
Patents

345.14774 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.15502 184.9
[M+Na]+ 368.13696 195.9
[M-H]- 344.14046 190.2
[M+NH4]+ 363.18156 195.4
[M+K]+ 384.11090 188.1
[M+H-H2O]+ 328.14500 168.1
[M+HCOO]- 390.14594 202.0
[M+CH3COO]- 404.16159 223.1
[M+Na-2H]- 366.12241 183.4
[M]+ 345.14719 182.1
[M]- 345.14829 182.1
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