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

15
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 170.6
[M+Na]+ 331.07229 178.7
[M-H]- 307.07579 173.2
[M+NH4]+ 326.11689 186.8
[M+K]+ 347.04623 175.7
[M+H-H2O]+ 291.08033 164.6
[M+HCOO]- 353.08127 186.2
[M+CH3COO]- 367.09692 201.2
[M+Na-2H]- 329.05774 172.9
[M]+ 308.08252 176.7
[M]- 308.08362 176.7
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