CID 4962846

848336-14-1

Structural Information

Molecular Formula
C14H9BrN2O2S2
SMILES
C1=CC(=CC=C1C2=CC3=C(S2)C(=NC=N3)SCC(=O)O)Br
InChI
InChI=1S/C14H9BrN2O2S2/c15-9-3-1-8(2-4-9)11-5-10-13(21-11)14(17-7-16-10)20-6-12(18)19/h1-5,7H,6H2,(H,18,19)
InChIKey
DJHPOUAVHNJDOJ-UHFFFAOYSA-N
Compound name
2-[6-(4-bromophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

379.9289 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.93618 153.9
[M+Na]+ 402.91812 158.8
[M+NH4]+ 397.96272 158.9
[M+K]+ 418.89206 157.1
[M-H]- 378.92162 155.7
[M+Na-2H]- 400.90357 158.6
[M]+ 379.92835 154.8
[M]- 379.92945 154.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.