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 157.6
[M+Na]+ 402.91812 172.8
[M-H]- 378.92162 165.3
[M+NH4]+ 397.96272 174.7
[M+K]+ 418.89206 158.9
[M+H-H2O]+ 362.92616 158.7
[M+HCOO]- 424.92710 168.3
[M+CH3COO]- 438.94275 171.7
[M+Na-2H]- 400.90357 162.1
[M]+ 379.92835 181.6
[M]- 379.92945 181.6
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.