CID 215661

36050-32-5

Structural Information

Molecular Formula
C14H11BrO4S
SMILES
CC1=CC(=CC(=C1OC(=O)C2=CC=CS2)C(=O)OC)Br
InChI
InChI=1S/C14H11BrO4S/c1-8-6-9(15)7-10(13(16)18-2)12(8)19-14(17)11-4-3-5-20-11/h3-7H,1-2H3
InChIKey
LNOILASRCKQIJN-UHFFFAOYSA-N
Compound name
(4-bromo-2-methoxycarbonyl-6-methylphenyl) thiophene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

353.95615 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.96343 165.6
[M+Na]+ 376.94537 177.9
[M-H]- 352.94887 175.8
[M+NH4]+ 371.98997 185.0
[M+K]+ 392.91931 167.1
[M+H-H2O]+ 336.95341 165.6
[M+HCOO]- 398.95435 182.7
[M+CH3COO]- 412.97000 204.8
[M+Na-2H]- 374.93082 166.2
[M]+ 353.95560 190.2
[M]- 353.95670 190.2
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

patents stripe