CID 16429219

617698-64-3

Structural Information

Molecular Formula
C26H22N2O4S2
SMILES
CC1=C(C(N2C(=O)/C(=C\C3=CC=CC4=CC=CC=C43)/SC2=N1)C5=CC=CS5)C(=O)OCCOC
InChI
InChI=1S/C26H22N2O4S2/c1-16-22(25(30)32-13-12-31-2)23(20-11-6-14-33-20)28-24(29)21(34-26(28)27-16)15-18-9-5-8-17-7-3-4-10-19(17)18/h3-11,14-15,23H,12-13H2,1-2H3/b21-15+
InChIKey
VHBYNBRIFUEHBA-RCCKNPSSSA-N
Compound name
2-methoxyethyl (2E)-7-methyl-2-(naphthalen-1-ylmethylidene)-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

490.1021 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 491.10938 218.2
[M+Na]+ 513.09132 230.2
[M-H]- 489.09482 228.8
[M+NH4]+ 508.13592 230.0
[M+K]+ 529.06526 223.0
[M+H-H2O]+ 473.09936 211.6
[M+HCOO]- 535.10030 230.4
[M+CH3COO]- 549.11595 227.8
[M+Na-2H]- 511.07677 215.6
[M]+ 490.10155 229.4
[M]- 490.10265 229.4
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.