CID 20288630

2-(2-bromo-1,3-thiazol-4-yl)acetic acid

Structural Information

Molecular Formula
C5H4BrNO2S
SMILES
C1=C(N=C(S1)Br)CC(=O)O
InChI
InChI=1S/C5H4BrNO2S/c6-5-7-3(2-10-5)1-4(8)9/h2H,1H2,(H,8,9)
InChIKey
XRFOEVFLFSRHLN-UHFFFAOYSA-N
Compound name
2-(2-bromo-1,3-thiazol-4-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

48
Patents

220.91461 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.92189 129.8
[M+Na]+ 243.90383 143.3
[M-H]- 219.90733 134.7
[M+NH4]+ 238.94843 152.5
[M+K]+ 259.87777 132.4
[M+H-H2O]+ 203.91187 130.6
[M+HCOO]- 265.91281 146.2
[M+CH3COO]- 279.92846 179.1
[M+Na-2H]- 241.88928 134.1
[M]+ 220.91406 150.4
[M]- 220.91516 150.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe