CID 3661570

Mrs 1523

Structural Information

Molecular Formula
C23H29NO3S
SMILES
CCCC1=C(C(=NC(=C1C(=O)SCC)CC)C2=CC=CC=C2)C(=O)OCCC
InChI
InChI=1S/C23H29NO3S/c1-5-12-17-19(23(26)28-8-4)18(7-3)24-21(16-13-10-9-11-14-16)20(17)22(25)27-15-6-2/h9-11,13-14H,5-8,12,15H2,1-4H3
InChIKey
UUSHFEVEROROSP-UHFFFAOYSA-N
Compound name
propyl 6-ethyl-5-ethylsulfanylcarbonyl-2-phenyl-4-propylpyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

53
References

185
Patents

399.18683 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.19411 197.8
[M+Na]+ 422.17605 203.9
[M-H]- 398.17955 202.7
[M+NH4]+ 417.22065 208.5
[M+K]+ 438.14999 198.5
[M+H-H2O]+ 382.18409 188.6
[M+HCOO]- 444.18503 211.7
[M+CH3COO]- 458.20068 224.4
[M+Na-2H]- 420.16150 193.7
[M]+ 399.18628 205.8
[M]- 399.18738 205.8
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