CID 482079

1-(6-chloro-1,3-benzothiazol-2-yl)-3-phenethyl-urea

Structural Information

Molecular Formula
C16H14ClN3OS
SMILES
C1=CC=C(C=C1)CCNC(=O)NC2=NC3=C(S2)C=C(C=C3)Cl
InChI
InChI=1S/C16H14ClN3OS/c17-12-6-7-13-14(10-12)22-16(19-13)20-15(21)18-9-8-11-4-2-1-3-5-11/h1-7,10H,8-9H2,(H2,18,19,20,21)
InChIKey
HUIKUZVCQNYJLR-UHFFFAOYSA-N
Compound name
1-(6-chloro-1,3-benzothiazol-2-yl)-3-(2-phenylethyl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

331.0546 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.06188 172.7
[M+Na]+ 354.04382 182.3
[M-H]- 330.04732 179.7
[M+NH4]+ 349.08842 189.2
[M+K]+ 370.01776 175.2
[M+H-H2O]+ 314.05186 165.6
[M+HCOO]- 376.05280 189.1
[M+CH3COO]- 390.06845 184.3
[M+Na-2H]- 352.02927 176.8
[M]+ 331.05405 178.1
[M]- 331.05515 178.1
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.