CID 5272287

1-[4-(2-aminothiazol-4-yl)phenyl]-3-[(1s)-1-benzyl-3-hydroxy-propyl]urea

Structural Information

Molecular Formula
C20H22N4O2S
SMILES
C1=CC=C(C=C1)C[C@@H](CCO)NC(=O)NC2=CC=C(C=C2)C3=CSC(=N3)N
InChI
InChI=1S/C20H22N4O2S/c21-19-24-18(13-27-19)15-6-8-16(9-7-15)22-20(26)23-17(10-11-25)12-14-4-2-1-3-5-14/h1-9,13,17,25H,10-12H2,(H2,21,24)(H2,22,23,26)/t17-/m1/s1
InChIKey
MTHPJTSTASILPK-QGZVFWFLSA-N
Compound name
1-[4-(2-amino-1,3-thiazol-4-yl)phenyl]-3-[(2S)-4-hydroxy-1-phenylbutan-2-yl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

382.14636 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.15364 187.3
[M+Na]+ 405.13558 191.2
[M-H]- 381.13908 193.8
[M+NH4]+ 400.18018 197.7
[M+K]+ 421.10952 185.0
[M+H-H2O]+ 365.14362 178.0
[M+HCOO]- 427.14456 205.1
[M+CH3COO]- 441.16021 220.3
[M+Na-2H]- 403.12103 187.3
[M]+ 382.14581 186.4
[M]- 382.14691 186.4
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.