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

11
Patents

308.08307 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.090346 170.6
[M+Na]+ 331.072288 178.7
[M-H]- 307.075794 173.2
[M+NH4]+ 326.116893 186.8
[M+K]+ 347.046228 175.7
[M+H-H2O]+ 291.080330 164.6
[M+HCOO]- 353.081271 186.2
[M+CH3COO]- 367.096921 201.2
[M+Na-2H]- 329.057736 172.9
[M]+ 308.08252142 176.7
[M]- 308.08361858 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