CID 3052987

Brn 5621801

Structural Information

Molecular Formula
C21H19N3O3
SMILES
C1=CC=C(C=C1)CN(CCOC(=O)C2=CN=CC=C2)C(=O)C3=CN=CC=C3
InChI
InChI=1S/C21H19N3O3/c25-20(18-8-4-10-22-14-18)24(16-17-6-2-1-3-7-17)12-13-27-21(26)19-9-5-11-23-15-19/h1-11,14-15H,12-13,16H2
InChIKey
ZQVLGRRESQDKKS-UHFFFAOYSA-N
Compound name
2-[benzyl(pyridine-3-carbonyl)amino]ethyl pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

361.14264 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.14992 185.5
[M+Na]+ 384.13186 189.1
[M-H]- 360.13536 192.7
[M+NH4]+ 379.17646 193.9
[M+K]+ 400.10580 185.4
[M+H-H2O]+ 344.13990 173.2
[M+HCOO]- 406.14084 206.4
[M+CH3COO]- 420.15649 217.3
[M+Na-2H]- 382.11731 190.2
[M]+ 361.14209 186.9
[M]- 361.14319 186.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.