CID 5272550

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

Structural Information

Molecular Formula
C21H30N4O4S
SMILES
CCCCN(CC)C(=O)NC1=CC=C(C=C1)C2=CSC(=N2)NOC(=O)OC(C)(C)C
InChI
InChI=1S/C21H30N4O4S/c1-6-8-13-25(7-2)19(26)22-16-11-9-15(10-12-16)17-14-30-18(23-17)24-29-20(27)28-21(3,4)5/h9-12,14H,6-8,13H2,1-5H3,(H,22,26)(H,23,24)
InChIKey
CPLHNVHRFOAYML-UHFFFAOYSA-N
Compound name
tert-butyl [[4-[4-[[butyl(ethyl)carbamoyl]amino]phenyl]-1,3-thiazol-2-yl]amino] carbonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

434.1988 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.20608 206.9
[M+Na]+ 457.18802 209.5
[M-H]- 433.19152 213.2
[M+NH4]+ 452.23262 217.1
[M+K]+ 473.16196 207.7
[M+H-H2O]+ 417.19606 197.5
[M+HCOO]- 479.19700 224.3
[M+CH3COO]- 493.21265 235.0
[M+Na-2H]- 455.17347 205.8
[M]+ 434.19825 213.9
[M]- 434.19935 213.9
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.