CID 22271442

2-n-boc-amino-thiazole-5-carboxylic acid

Structural Information

Molecular Formula
C9H12N2O4S
SMILES
CC(C)(C)OC(=O)NC1=NC=C(S1)C(=O)O
InChI
InChI=1S/C9H12N2O4S/c1-9(2,3)15-8(14)11-7-10-4-5(16-7)6(12)13/h4H,1-3H3,(H,12,13)(H,10,11,14)
InChIKey
QNFLEDLPOVONCN-UHFFFAOYSA-N
Compound name
2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

136
Patents

244.05177 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.05905 154.1
[M+Na]+ 267.04099 161.2
[M-H]- 243.04449 155.6
[M+NH4]+ 262.08559 171.5
[M+K]+ 283.01493 159.8
[M+H-H2O]+ 227.04903 148.2
[M+HCOO]- 289.04997 169.9
[M+CH3COO]- 303.06562 187.8
[M+Na-2H]- 265.02644 155.0
[M]+ 244.05122 157.4
[M]- 244.05232 157.4
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

patents stripe