CID 129972428

1694603-35-4

Structural Information

Molecular Formula
C8H8BrNO2S
SMILES
COC(=O)C1=C(N=C(S1)Br)C2CC2
InChI
InChI=1S/C8H8BrNO2S/c1-12-7(11)6-5(4-2-3-4)10-8(9)13-6/h4H,2-3H2,1H3
InChIKey
OCOQUKFHRRACTP-UHFFFAOYSA-N
Compound name
methyl 2-bromo-4-cyclopropyl-1,3-thiazole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

260.94592 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.95320 140.7
[M+Na]+ 283.93514 155.9
[M-H]- 259.93864 150.4
[M+NH4]+ 278.97974 158.3
[M+K]+ 299.90908 144.2
[M+H-H2O]+ 243.94318 140.6
[M+HCOO]- 305.94412 158.1
[M+CH3COO]- 319.95977 191.9
[M+Na-2H]- 281.92059 143.9
[M]+ 260.94537 164.5
[M]- 260.94647 164.5
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.