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

145
Patents

244.05177 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.059046 154.1
[M+Na]+ 267.040988 161.2
[M-H]- 243.044494 155.6
[M+NH4]+ 262.085593 171.5
[M+K]+ 283.014928 159.8
[M+H-H2O]+ 227.049030 148.2
[M+HCOO]- 289.049971 169.9
[M+CH3COO]- 303.065621 187.8
[M+Na-2H]- 265.026436 155.0
[M]+ 244.05122142 157.4
[M]- 244.05231858 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