CID 391058

Nsc689596

Structural Information

Molecular Formula
C7H6BrNOS
SMILES
C1C(C2=C(C1=O)C=C(S2)Br)N
InChI
InChI=1S/C7H6BrNOS/c8-6-1-3-5(10)2-4(9)7(3)11-6/h1,4H,2,9H2
InChIKey
GOYDQIBFMLNYHO-UHFFFAOYSA-N
Compound name
6-amino-2-bromo-5,6-dihydrocyclopenta[b]thiophen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

230.93535 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.94263 138.5
[M+Na]+ 253.92457 153.3
[M-H]- 229.92807 146.6
[M+NH4]+ 248.96917 165.3
[M+K]+ 269.89851 141.7
[M+H-H2O]+ 213.93261 140.3
[M+HCOO]- 275.93355 157.1
[M+CH3COO]- 289.94920 155.1
[M+Na-2H]- 251.91002 141.2
[M]+ 230.93480 157.8
[M]- 230.93590 157.8
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.