CID 170913211

At48814

Structural Information

Molecular Formula
C8H8BrNO2S
SMILES
COC(=O)C1CCC2=C1N=C(S2)Br
InChI
InChI=1S/C8H8BrNO2S/c1-12-7(11)4-2-3-5-6(4)10-8(9)13-5/h4H,2-3H2,1H3
InChIKey
DPSBWIZHVCZSJE-UHFFFAOYSA-N
Compound name
methyl 2-bromo-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

260.94592 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.95320 145.8
[M+Na]+ 283.93514 160.0
[M-H]- 259.93864 153.0
[M+NH4]+ 278.97974 170.8
[M+K]+ 299.90908 150.2
[M+H-H2O]+ 243.94318 147.5
[M+HCOO]- 305.94412 162.3
[M+CH3COO]- 319.95977 188.6
[M+Na-2H]- 281.92059 148.1
[M]+ 260.94537 168.2
[M]- 260.94647 168.2
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.