CID 165799275

En300-1165787

Structural Information

Molecular Formula
C9H9BrO3S
SMILES
C1CC(OC1)(C2=CSC=C2Br)C(=O)O
InChI
InChI=1S/C9H9BrO3S/c10-7-5-14-4-6(7)9(8(11)12)2-1-3-13-9/h4-5H,1-3H2,(H,11,12)
InChIKey
ZMYRZCJQFOGIRH-UHFFFAOYSA-N
Compound name
2-(4-bromothiophen-3-yl)oxolane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

275.9456 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.95288 149.3
[M+Na]+ 298.93482 161.3
[M-H]- 274.93832 158.7
[M+NH4]+ 293.97942 173.1
[M+K]+ 314.90876 152.1
[M+H-H2O]+ 258.94286 152.1
[M+HCOO]- 320.94380 164.8
[M+CH3COO]- 334.95945 186.3
[M+Na-2H]- 296.92027 152.2
[M]+ 275.94505 169.2
[M]- 275.94615 169.2
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

No patent data available for this compound.