CID 5272551

Tert-butyl [[4-[4-[[butyl(2-hydroxyethyl)carbamoyl]amino]phenyl]thiazol-2-yl]amino] carbonate

Structural Information

Molecular Formula
C21H30N4O5S
SMILES
CCCCN(CCO)C(=O)NC1=CC=C(C=C1)C2=CSC(=N2)NOC(=O)OC(C)(C)C
InChI
InChI=1S/C21H30N4O5S/c1-5-6-11-25(12-13-26)19(27)22-16-9-7-15(8-10-16)17-14-31-18(23-17)24-30-20(28)29-21(2,3)4/h7-10,14,26H,5-6,11-13H2,1-4H3,(H,22,27)(H,23,24)
InChIKey
SKEKTFMGMLFYJG-UHFFFAOYSA-N
Compound name
tert-butyl [[4-[4-[[butyl(2-hydroxyethyl)carbamoyl]amino]phenyl]-1,3-thiazol-2-yl]amino] carbonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

450.1937 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.20098 208.5
[M+Na]+ 473.18292 210.2
[M-H]- 449.18642 213.3
[M+NH4]+ 468.22752 217.1
[M+K]+ 489.15686 208.4
[M+H-H2O]+ 433.19096 199.2
[M+HCOO]- 495.19190 224.6
[M+CH3COO]- 509.20755 235.0
[M+Na-2H]- 471.16837 207.5
[M]+ 450.19315 214.9
[M]- 450.19425 214.9
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.