CID 16429155

617697-07-1

Structural Information

Molecular Formula
C30H22N2O3S2
SMILES
CC1=C(C(N2C(=O)/C(=C\C3=CC=CC4=CC=CC=C43)/SC2=N1)C5=CC=CS5)C(=O)OCC6=CC=CC=C6
InChI
InChI=1S/C30H22N2O3S2/c1-19-26(29(34)35-18-20-9-3-2-4-10-20)27(24-15-8-16-36-24)32-28(33)25(37-30(32)31-19)17-22-13-7-12-21-11-5-6-14-23(21)22/h2-17,27H,18H2,1H3/b25-17+
InChIKey
MSVPHPSJSCULFY-KOEQRZSOSA-N
Compound name
benzyl (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

522.1072 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 523.11448 227.3
[M+Na]+ 545.09642 239.4
[M-H]- 521.09992 240.7
[M+NH4]+ 540.14102 237.4
[M+K]+ 561.07036 230.6
[M+H-H2O]+ 505.10446 219.7
[M+HCOO]- 567.10540 239.4
[M+CH3COO]- 581.12105 236.2
[M+Na-2H]- 543.08187 224.5
[M]+ 522.10665 235.7
[M]- 522.10775 235.7
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.