CID 753678

1-(2-benzothiazolyl)-3-(3,4-dichlorophenyl)urea

Structural Information

Molecular Formula
C14H9Cl2N3OS
SMILES
C1=CC=C2C(=C1)N=C(S2)NC(=O)NC3=CC(=C(C=C3)Cl)Cl
InChI
InChI=1S/C14H9Cl2N3OS/c15-9-6-5-8(7-10(9)16)17-13(20)19-14-18-11-3-1-2-4-12(11)21-14/h1-7H,(H2,17,18,19,20)
InChIKey
WIZQLFAMEJMJDC-UHFFFAOYSA-N
Compound name
1-(1,3-benzothiazol-2-yl)-3-(3,4-dichlorophenyl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

336.98434 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.99162 171.0
[M+Na]+ 359.97356 182.5
[M-H]- 335.97706 177.9
[M+NH4]+ 355.01816 188.0
[M+K]+ 375.94750 175.0
[M+H-H2O]+ 319.98160 165.2
[M+HCOO]- 381.98254 182.8
[M+CH3COO]- 395.99819 182.9
[M+Na-2H]- 357.95901 174.5
[M]+ 336.98379 177.3
[M]- 336.98489 177.3
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.