CID 4698

Pca 4248

Structural Information

Molecular Formula
C19H23NO4S
SMILES
CC1C(=C(NC(=C1C(=O)OCCSC2=CC=CC=C2)C)C)C(=O)OC
InChI
InChI=1S/C19H23NO4S/c1-12-16(18(21)23-4)13(2)20-14(3)17(12)19(22)24-10-11-25-15-8-6-5-7-9-15/h5-9,12,20H,10-11H2,1-4H3
InChIKey
DHCNAWNKZMNTIS-UHFFFAOYSA-N
Compound name
3-O-methyl 5-O-(2-phenylsulfanylethyl) 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

30
References

72
Patents

361.13477 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.14205 185.8
[M+Na]+ 384.12399 197.3
[M+NH4]+ 379.16859 191.5
[M+K]+ 400.09793 189.6
[M-H]- 360.12749 187.6
[M+Na-2H]- 382.10944 190.1
[M]+ 361.13422 188.3
[M]- 361.13532 188.3
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