CID 83693182

1781884-73-8

Structural Information

Molecular Formula
C7H6BrNO2S
SMILES
C1CC1C2=NC(=C(S2)Br)C(=O)O
InChI
InChI=1S/C7H6BrNO2S/c8-5-4(7(10)11)9-6(12-5)3-1-2-3/h3H,1-2H2,(H,10,11)
InChIKey
KIFOZXJVSRQCBB-UHFFFAOYSA-N
Compound name
5-bromo-2-cyclopropyl-1,3-thiazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

246.93027 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.93755 135.6
[M+Na]+ 269.91949 150.6
[M-H]- 245.92299 144.1
[M+NH4]+ 264.96409 152.9
[M+K]+ 285.89343 138.2
[M+H-H2O]+ 229.92753 135.8
[M+HCOO]- 291.92847 151.9
[M+CH3COO]- 305.94412 187.6
[M+Na-2H]- 267.90494 138.9
[M]+ 246.92972 157.5
[M]- 246.93082 157.5
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.