CID 122156996

1823574-52-2

Structural Information

Molecular Formula
C12H14BrNO4S
SMILES
CC(C)(C)OC(=O)N1CC2=C(C1)SC(=C2Br)C(=O)O
InChI
InChI=1S/C12H14BrNO4S/c1-12(2,3)18-11(17)14-4-6-7(5-14)19-9(8(6)13)10(15)16/h4-5H2,1-3H3,(H,15,16)
InChIKey
KLCHQUAJNIIUDX-UHFFFAOYSA-N
Compound name
3-bromo-5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6-dihydrothieno[2,3-c]pyrrole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

346.9827 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.98998 170.2
[M+Na]+ 369.97192 182.5
[M-H]- 345.97542 175.8
[M+NH4]+ 365.01652 191.0
[M+K]+ 385.94586 172.2
[M+H-H2O]+ 329.97996 172.2
[M+HCOO]- 391.98090 181.8
[M+CH3COO]- 405.99655 201.4
[M+Na-2H]- 367.95737 170.0
[M]+ 346.98215 193.0
[M]- 346.98325 193.0
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.