CID 45051174

N-(1,3-benzothiazol-2-yl)-n'-(3-chloro-4-methylphenyl)urea

Structural Information

Molecular Formula
C15H12ClN3OS
SMILES
CC1=C(C=C(C=C1)NC(=O)NC2=NC3=CC=CC=C3S2)Cl
InChI
InChI=1S/C15H12ClN3OS/c1-9-6-7-10(8-11(9)16)17-14(20)19-15-18-12-4-2-3-5-13(12)21-15/h2-8H,1H3,(H2,17,18,19,20)
InChIKey
GNYHXMONPVOQBC-UHFFFAOYSA-N
Compound name
1-(1,3-benzothiazol-2-yl)-3-(3-chloro-4-methylphenyl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

317.03897 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.04625 169.1
[M+Na]+ 340.02819 180.0
[M-H]- 316.03169 176.7
[M+NH4]+ 335.07279 186.5
[M+K]+ 356.00213 173.1
[M+H-H2O]+ 300.03623 162.5
[M+HCOO]- 362.03717 185.8
[M+CH3COO]- 376.05282 181.5
[M+Na-2H]- 338.01364 173.0
[M]+ 317.03842 174.6
[M]- 317.03952 174.6
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.