CID 150062645

2-({[(tert-butoxy)carbonyl]amino}methyl)-1,3-benzothiazole-6-carboxylicacid

Structural Information

Molecular Formula
C14H16N2O4S
SMILES
CC(C)(C)OC(=O)NCC1=NC2=C(S1)C=C(C=C2)C(=O)O
InChI
InChI=1S/C14H16N2O4S/c1-14(2,3)20-13(19)15-7-11-16-9-5-4-8(12(17)18)6-10(9)21-11/h4-6H,7H2,1-3H3,(H,15,19)(H,17,18)
InChIKey
DNPQWGGROXCEMR-UHFFFAOYSA-N
Compound name
2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-benzothiazole-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

308.08307 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.09035 170.2
[M+Na]+ 331.07229 179.1
[M+NH4]+ 326.11689 175.9
[M+K]+ 347.04623 175.6
[M-H]- 307.07579 169.4
[M+Na-2H]- 329.05774 172.9
[M]+ 308.08252 171.4
[M]- 308.08362 171.4
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