CID 360958

Nsc623686

Structural Information

Molecular Formula
C18H19NO5S
SMILES
CCOC(=O)C1=C2C(=C3N1C=C(C=C3C)C)C(=C(S2)C(=O)OCC)O
InChI
InChI=1S/C18H19NO5S/c1-5-23-17(21)13-15-11(12-10(4)7-9(3)8-19(12)13)14(20)16(25-15)18(22)24-6-2/h7-8,20H,5-6H2,1-4H3
InChIKey
ZXIDCVYYDJJAOW-UHFFFAOYSA-N
Compound name
diethyl 1-hydroxy-7,9-dimethylthieno[3,2-a]indolizine-2,4-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

361.0984 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.10568 184.3
[M+Na]+ 384.08762 196.4
[M-H]- 360.09112 189.5
[M+NH4]+ 379.13222 202.5
[M+K]+ 400.06156 192.9
[M+H-H2O]+ 344.09566 179.9
[M+HCOO]- 406.09660 201.2
[M+CH3COO]- 420.11225 213.1
[M+Na-2H]- 382.07307 182.1
[M]+ 361.09785 197.5
[M]- 361.09895 197.5
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.