CID 43622193

2-[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]acetic acid

Structural Information

Molecular Formula
C9H7N3O2S
SMILES
C1=CN=C(N=C1)C2=NC(=CS2)CC(=O)O
InChI
InChI=1S/C9H7N3O2S/c13-7(14)4-6-5-15-9(12-6)8-10-2-1-3-11-8/h1-3,5H,4H2,(H,13,14)
InChIKey
PNRNCTDRICZVAK-UHFFFAOYSA-N
Compound name
2-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

221.0259 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.03318 144.7
[M+Na]+ 244.01512 154.5
[M-H]- 220.01862 147.1
[M+NH4]+ 239.05972 160.6
[M+K]+ 259.98906 150.8
[M+H-H2O]+ 204.02316 137.0
[M+HCOO]- 266.02410 160.8
[M+CH3COO]- 280.03975 157.0
[M+Na-2H]- 242.00057 147.2
[M]+ 221.02535 146.8
[M]- 221.02645 146.8
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.