CID 389268

Nsc685021

Structural Information

Molecular Formula
C20H22N2O6S
SMILES
CCN(CC)C1=C(C(=O)N2C=CSC2=C1OC(=O)C)C3=C(C(=O)C3=O)OC(C)C
InChI
InChI=1S/C20H22N2O6S/c1-6-21(7-2)14-12(13-15(24)16(25)17(13)27-10(3)4)19(26)22-8-9-29-20(22)18(14)28-11(5)23/h8-10H,6-7H2,1-5H3
InChIKey
USRZGXYENHQLLI-UHFFFAOYSA-N
Compound name
[7-(diethylamino)-6-(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)-5-oxo-[1,3]thiazolo[3,2-a]pyridin-8-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

418.11984 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.12712 197.1
[M+Na]+ 441.10906 204.4
[M-H]- 417.11256 205.6
[M+NH4]+ 436.15366 203.3
[M+K]+ 457.08300 205.7
[M+H-H2O]+ 401.11710 183.0
[M+HCOO]- 463.11804 214.5
[M+CH3COO]- 477.13369 234.2
[M+Na-2H]- 439.09451 192.8
[M]+ 418.11929 219.4
[M]- 418.12039 219.4
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.