CID 4008352

476484-15-8

Structural Information

Molecular Formula
C27H25BrN4O4S2
SMILES
CC(=O)NC1=CC(=C(C=C1)OC)NC(=O)CSC2=NC3=C(C4=C(S3)CCCC4)C(=O)N2C5=CC=C(C=C5)Br
InChI
InChI=1S/C27H25BrN4O4S2/c1-15(33)29-17-9-12-21(36-2)20(13-17)30-23(34)14-37-27-31-25-24(19-5-3-4-6-22(19)38-25)26(35)32(27)18-10-7-16(28)8-11-18/h7-13H,3-6,14H2,1-2H3,(H,29,33)(H,30,34)
InChIKey
VBDYMOGWVNAZHX-UHFFFAOYSA-N
Compound name
N-(5-acetamido-2-methoxyphenyl)-2-[[3-(4-bromophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

612.05005 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 613.05733 214.1
[M+Na]+ 635.03927 223.4
[M-H]- 611.04277 224.2
[M+NH4]+ 630.08387 222.0
[M+K]+ 651.01321 210.1
[M+H-H2O]+ 595.04731 212.4
[M+HCOO]- 657.04825 221.2
[M+CH3COO]- 671.06390 222.6
[M+Na-2H]- 633.02472 216.9
[M]+ 612.04950 237.8
[M]- 612.05060 237.8
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.