CID 5272396

Tert-butyl n-[2-[4-(2-aminothiazol-4-yl)anilino]-2-oxo-ethyl]-n-isobutyl-carbamate

Structural Information

Molecular Formula
C20H28N4O3S
SMILES
CC(C)CN(CC(=O)NC1=CC=C(C=C1)C2=CSC(=N2)N)C(=O)OC(C)(C)C
InChI
InChI=1S/C20H28N4O3S/c1-13(2)10-24(19(26)27-20(3,4)5)11-17(25)22-15-8-6-14(7-9-15)16-12-28-18(21)23-16/h6-9,12-13H,10-11H2,1-5H3,(H2,21,23)(H,22,25)
InChIKey
RQXREUZYVFFMNL-UHFFFAOYSA-N
Compound name
tert-butyl N-[2-[4-(2-amino-1,3-thiazol-4-yl)anilino]-2-oxoethyl]-N-(2-methylpropyl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

404.1882 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.19548 199.8
[M+Na]+ 427.17742 202.8
[M-H]- 403.18092 205.9
[M+NH4]+ 422.22202 211.0
[M+K]+ 443.15136 200.8
[M+H-H2O]+ 387.18546 191.0
[M+HCOO]- 449.18640 215.7
[M+CH3COO]- 463.20205 231.0
[M+Na-2H]- 425.16287 196.9
[M]+ 404.18765 203.7
[M]- 404.18875 203.7
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

No patent data available for this compound.