CID 3330756

618427-69-3

Structural Information

Molecular Formula
C18H16Br3N3O2S2
SMILES
CCN1C(=O)C2=C(N=C1SCC(=O)NC3=C(C=C(C=C3Br)Br)Br)SC(=C2C)C
InChI
InChI=1S/C18H16Br3N3O2S2/c1-4-24-17(26)14-8(2)9(3)28-16(14)23-18(24)27-7-13(25)22-15-11(20)5-10(19)6-12(15)21/h5-6H,4,7H2,1-3H3,(H,22,25)
InChIKey
YWLFARMCJYQIBN-UHFFFAOYSA-N
Compound name
2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2,4,6-tribromophenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

606.8234 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 607.83068 146.8
[M+Na]+ 629.81262 156.9
[M-H]- 605.81612 154.0
[M+NH4]+ 624.85722 157.7
[M+K]+ 645.78656 140.7
[M+H-H2O]+ 589.82066 161.7
[M+HCOO]- 651.82160 151.6
[M+CH3COO]- 665.83725 157.7
[M+Na-2H]- 627.79807 150.5
[M]+ 606.82285 191.8
[M]- 606.82395 191.8
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.