CID 5272370

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

Structural Information

Molecular Formula
C22H24N4O3S
SMILES
CCCOC(=O)N(CC1=CC=CC=C1)CC(=O)NC2=CC=C(C=C2)C3=CSC(=N3)N
InChI
InChI=1S/C22H24N4O3S/c1-2-12-29-22(28)26(13-16-6-4-3-5-7-16)14-20(27)24-18-10-8-17(9-11-18)19-15-30-21(23)25-19/h3-11,15H,2,12-14H2,1H3,(H2,23,25)(H,24,27)
InChIKey
XMOCNGCFWZREMB-UHFFFAOYSA-N
Compound name
propyl 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

424.15692 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.16420 201.4
[M+Na]+ 447.14614 204.8
[M-H]- 423.14964 210.4
[M+NH4]+ 442.19074 211.1
[M+K]+ 463.12008 200.7
[M+H-H2O]+ 407.15418 191.0
[M+HCOO]- 469.15512 220.7
[M+CH3COO]- 483.17077 232.2
[M+Na-2H]- 445.13159 200.0
[M]+ 424.15637 204.6
[M]- 424.15747 204.6
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.