CID 5272276

1-[4-(2-aminothiazol-4-yl)phenyl]-3-prop-2-ynyl-urea

Structural Information

Molecular Formula
C13H12N4OS
SMILES
C#CCNC(=O)NC1=CC=C(C=C1)C2=CSC(=N2)N
InChI
InChI=1S/C13H12N4OS/c1-2-7-15-13(18)16-10-5-3-9(4-6-10)11-8-19-12(14)17-11/h1,3-6,8H,7H2,(H2,14,17)(H2,15,16,18)
InChIKey
AIYCJJYVSVBRKA-UHFFFAOYSA-N
Compound name
1-[4-(2-amino-1,3-thiazol-4-yl)phenyl]-3-prop-2-ynylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

272.07318 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.08046 169.5
[M+Na]+ 295.06240 178.6
[M-H]- 271.06590 172.6
[M+NH4]+ 290.10700 183.5
[M+K]+ 311.03634 172.8
[M+H-H2O]+ 255.07044 155.2
[M+HCOO]- 317.07138 184.0
[M+CH3COO]- 331.08703 207.0
[M+Na-2H]- 293.04785 169.1
[M]+ 272.07263 163.0
[M]- 272.07373 163.0
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.