CID 986929

613228-42-5

Structural Information

Molecular Formula
C19H17BrN2O3S2
SMILES
COC(=O)CSC1=NC2=C(C3=C(S2)CCCC3)C(=O)N1C4=CC=C(C=C4)Br
InChI
InChI=1S/C19H17BrN2O3S2/c1-25-15(23)10-26-19-21-17-16(13-4-2-3-5-14(13)27-17)18(24)22(19)12-8-6-11(20)7-9-12/h6-9H,2-5,10H2,1H3
InChIKey
GQPLDBPXJFSRBE-UHFFFAOYSA-N
Compound name
methyl 2-[[3-(4-bromophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

463.9864 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 464.99368 181.2
[M+Na]+ 486.97562 195.0
[M-H]- 462.97912 189.9
[M+NH4]+ 482.02022 196.6
[M+K]+ 502.94956 182.0
[M+H-H2O]+ 446.98366 182.0
[M+HCOO]- 508.98460 189.1
[M+CH3COO]- 523.00025 193.6
[M+Na-2H]- 484.96107 184.2
[M]+ 463.98585 206.1
[M]- 463.98695 206.1
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.