CID 5272371

Methyl n-[2-[4-(2-aminothiazol-4-yl)anilino]-2-oxo-ethyl]-n-benzyl-carbamate

Structural Information

Molecular Formula
C20H20N4O3S
SMILES
COC(=O)N(CC1=CC=CC=C1)CC(=O)NC2=CC=C(C=C2)C3=CSC(=N3)N
InChI
InChI=1S/C20H20N4O3S/c1-27-20(26)24(11-14-5-3-2-4-6-14)12-18(25)22-16-9-7-15(8-10-16)17-13-28-19(21)23-17/h2-10,13H,11-12H2,1H3,(H2,21,23)(H,22,25)
InChIKey
LPBQWESRRFEFBW-UHFFFAOYSA-N
Compound name
methyl N-[2-[4-(2-amino-1,3-thiazol-4-yl)anilino]-2-oxoethyl]-N-benzylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

396.1256 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.13288 193.0
[M+Na]+ 419.11482 197.4
[M-H]- 395.11832 202.4
[M+NH4]+ 414.15942 203.9
[M+K]+ 435.08876 193.6
[M+H-H2O]+ 379.12286 183.0
[M+HCOO]- 441.12380 213.0
[M+CH3COO]- 455.13945 226.4
[M+Na-2H]- 417.10027 192.6
[M]+ 396.12505 195.6
[M]- 396.12615 195.6
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.