CID 155858460

2-(4-{[(tert-butoxy)carbonyl]amino}phenyl)-1,3-benzothiazol-6-yl tert-butyl carbonate

Structural Information

Molecular Formula
C23H26N2O5S
SMILES
CC(C)(C)OC(=O)NC1=CC=C(C=C1)C2=NC3=C(S2)C=C(C=C3)OC(=O)OC(C)(C)C
InChI
InChI=1S/C23H26N2O5S/c1-22(2,3)29-20(26)24-15-9-7-14(8-10-15)19-25-17-12-11-16(13-18(17)31-19)28-21(27)30-23(4,5)6/h7-13H,1-6H3,(H,24,26)
InChIKey
YOKXLDIHQCEVNH-UHFFFAOYSA-N
Compound name
tert-butyl [2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,3-benzothiazol-6-yl] carbonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

442.15625 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.16353 209.0
[M+Na]+ 465.14547 215.7
[M-H]- 441.14897 215.9
[M+NH4]+ 460.19007 220.3
[M+K]+ 481.11941 213.1
[M+H-H2O]+ 425.15351 201.5
[M+HCOO]- 487.15445 223.2
[M+CH3COO]- 501.17010 228.0
[M+Na-2H]- 463.13092 211.0
[M]+ 442.15570 218.5
[M]- 442.15680 218.5
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

No patent data available for this compound.