CID 16429213

617698-57-4

Structural Information

Molecular Formula
C22H19BrN2O4S2
SMILES
CC1=C(C(N2C(=O)/C(=C\C3=CC(=CC=C3)Br)/SC2=N1)C4=CC=CS4)C(=O)OCCOC
InChI
InChI=1S/C22H19BrN2O4S2/c1-13-18(21(27)29-9-8-28-2)19(16-7-4-10-30-16)25-20(26)17(31-22(25)24-13)12-14-5-3-6-15(23)11-14/h3-7,10-12,19H,8-9H2,1-2H3/b17-12+
InChIKey
JAQLOQMMNQHSNF-SFQUDFHCSA-N
Compound name
2-methoxyethyl (2E)-2-[(3-bromophenyl)methylidene]-7-methyl-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

517.99695 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 519.00423 198.9
[M+Na]+ 540.98617 214.4
[M-H]- 516.98967 211.5
[M+NH4]+ 536.03077 213.4
[M+K]+ 556.96011 201.3
[M+H-H2O]+ 500.99421 199.9
[M+HCOO]- 562.99515 211.4
[M+CH3COO]- 577.01080 211.8
[M+Na-2H]- 538.97162 198.1
[M]+ 517.99640 227.7
[M]- 517.99750 227.7
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.