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

113
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 184.6
[M+Na]+ 384.12399 190.8
[M-H]- 360.12749 188.5
[M+NH4]+ 379.16859 196.0
[M+K]+ 400.09793 186.3
[M+H-H2O]+ 344.13203 176.4
[M+HCOO]- 406.13297 197.1
[M+CH3COO]- 420.14862 212.8
[M+Na-2H]- 382.10944 181.4
[M]+ 361.13422 189.4
[M]- 361.13532 189.4
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