CID 482076

1-(4-methyl-1,3-benzothiazol-2-yl)-3-phenethyl-urea

Structural Information

Molecular Formula
C17H17N3OS
SMILES
CC1=C2C(=CC=C1)SC(=N2)NC(=O)NCCC3=CC=CC=C3
InChI
InChI=1S/C17H17N3OS/c1-12-6-5-9-14-15(12)19-17(22-14)20-16(21)18-11-10-13-7-3-2-4-8-13/h2-9H,10-11H2,1H3,(H2,18,19,20,21)
InChIKey
YHXRHTQXMLQTPN-UHFFFAOYSA-N
Compound name
1-(4-methyl-1,3-benzothiazol-2-yl)-3-(2-phenylethyl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

311.10922 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.11650 169.9
[M+Na]+ 334.09844 178.4
[M-H]- 310.10194 176.9
[M+NH4]+ 329.14304 186.4
[M+K]+ 350.07238 172.5
[M+H-H2O]+ 294.10648 162.0
[M+HCOO]- 356.10742 190.6
[M+CH3COO]- 370.12307 181.6
[M+Na-2H]- 332.08389 174.1
[M]+ 311.10867 173.5
[M]- 311.10977 173.5
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.