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]+ 443.163526 209.0
[M+Na]+ 465.145468 215.7
[M-H]- 441.148974 215.9
[M+NH4]+ 460.190073 220.3
[M+K]+ 481.119408 213.1
[M+H-H2O]+ 425.153510 201.5
[M+HCOO]- 487.154451 223.2
[M+CH3COO]- 501.170101 228.0
[M+Na-2H]- 463.130916 211.0
[M]+ 442.15570142 218.5
[M]- 442.15679858 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.