CID 3078934

123252-98-2

Structural Information

Molecular Formula
C18H16ClN3O7S2
SMILES
CN1C(=C(C2=C(S1(=O)=O)C=C(S2)Cl)OC(=O)CCC(=O)OC)C(=O)NC3=CC=CC=N3
InChI
InChI=1S/C18H16ClN3O7S2/c1-22-15(18(25)21-12-5-3-4-8-20-12)16(29-14(24)7-6-13(23)28-2)17-10(31(22,26)27)9-11(19)30-17/h3-5,8-9H,6-7H2,1-2H3,(H,20,21,25)
InChIKey
LNHOLXKFXQSWDT-UHFFFAOYSA-N
Compound name
4-O-[6-chloro-2-methyl-1,1-dioxo-3-(pyridin-2-ylcarbamoyl)thieno[2,3-e]thiazin-4-yl] 1-O-methyl butanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

485.0118 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 486.01908 203.5
[M+Na]+ 508.00102 212.6
[M+NH4]+ 503.04562 208.4
[M+K]+ 523.97496 205.4
[M-H]- 484.00452 203.1
[M+Na-2H]- 505.98647 207.3
[M]+ 485.01125 205.5
[M]- 485.01235 205.5
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.