CID 24844472

103181-78-8

Structural Information

Molecular Formula
C19H20N2O4S2
SMILES
COC1=CC=CC=C1OC[C@H]2N(CCS2)C(=O)COC(=S)C3=CN=CC=C3
InChI
InChI=1S/C19H20N2O4S2/c1-23-15-6-2-3-7-16(15)24-13-18-21(9-10-27-18)17(22)12-25-19(26)14-5-4-8-20-11-14/h2-8,11,18H,9-10,12-13H2,1H3/t18-/m0/s1
InChIKey
VZWGUYUBUKJXEI-SFHVURJKSA-N
Compound name
O-[2-[(2S)-2-[(2-methoxyphenoxy)methyl]-1,3-thiazolidin-3-yl]-2-oxoethyl] pyridine-3-carbothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

404.08646 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.09374 192.4
[M+Na]+ 427.07568 198.2
[M-H]- 403.07918 198.8
[M+NH4]+ 422.12028 202.7
[M+K]+ 443.04962 193.2
[M+H-H2O]+ 387.08372 184.1
[M+HCOO]- 449.08466 201.1
[M+CH3COO]- 463.10031 215.6
[M+Na-2H]- 425.06113 188.8
[M]+ 404.08591 196.7
[M]- 404.08701 196.7
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.