CID 215662

36050-33-6

Structural Information

Molecular Formula
C14H10BrClO4S
SMILES
CC1=CC(=CC(=C1OC(=O)C2=CC=C(S2)Cl)C(=O)OC)Br
InChI
InChI=1S/C14H10BrClO4S/c1-7-5-8(15)6-9(13(17)19-2)12(7)20-14(18)10-3-4-11(16)21-10/h3-6H,1-2H3
InChIKey
QWXIXTABQGHEQQ-UHFFFAOYSA-N
Compound name
(4-bromo-2-methoxycarbonyl-6-methylphenyl) 5-chlorothiophene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

387.91718 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.92446 169.4
[M+Na]+ 410.90640 183.5
[M-H]- 386.90990 180.2
[M+NH4]+ 405.95100 188.8
[M+K]+ 426.88034 171.0
[M+H-H2O]+ 370.91444 170.5
[M+HCOO]- 432.91538 182.3
[M+CH3COO]- 446.93103 209.3
[M+Na-2H]- 408.89185 169.4
[M]+ 387.91663 196.4
[M]- 387.91773 196.4
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.