CID 137553165

Ec2la

Structural Information

Molecular Formula
C21H24BrFN2O2
SMILES
CC1=C(C(=O)N(C=C1Br)CC2=CC=C(C=C2)F)NC(=O)C3CCCCCC3
InChI
InChI=1S/C21H24BrFN2O2/c1-14-18(22)13-25(12-15-8-10-17(23)11-9-15)21(27)19(14)24-20(26)16-6-4-2-3-5-7-16/h8-11,13,16H,2-7,12H2,1H3,(H,24,26)
InChIKey
NSGDYZCDUPSTQT-UHFFFAOYSA-N
Compound name
N-[5-bromo-1-[(4-fluorophenyl)methyl]-4-methyl-2-oxopyridin-3-yl]cycloheptanecarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

8241
Patents

434.10052 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.10780 192.8
[M+Na]+ 457.08974 199.4
[M-H]- 433.09324 202.2
[M+NH4]+ 452.13434 203.9
[M+K]+ 473.06368 191.9
[M+H-H2O]+ 417.09778 189.0
[M+HCOO]- 479.09872 207.4
[M+CH3COO]- 493.11437 225.4
[M+Na-2H]- 455.07519 192.4
[M]+ 434.09997 203.9
[M]- 434.10107 203.9
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