CID 4163240

1-(2-benzothiazolyl)-3-(3-trifluoromethylphenyl)urea

Structural Information

Molecular Formula
C15H10F3N3OS
SMILES
C1=CC=C2C(=C1)N=C(S2)NC(=O)NC3=CC=CC(=C3)C(F)(F)F
InChI
InChI=1S/C15H10F3N3OS/c16-15(17,18)9-4-3-5-10(8-9)19-13(22)21-14-20-11-6-1-2-7-12(11)23-14/h1-8H,(H2,19,20,21,22)
InChIKey
UIABOXDJBMMUIQ-UHFFFAOYSA-N
Compound name
1-(1,3-benzothiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

337.04968 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.05696 169.4
[M+Na]+ 360.03890 179.2
[M-H]- 336.04240 172.8
[M+NH4]+ 355.08350 184.7
[M+K]+ 376.01284 173.0
[M+H-H2O]+ 320.04694 159.5
[M+HCOO]- 382.04788 186.0
[M+CH3COO]- 396.06353 209.2
[M+Na-2H]- 358.02435 173.9
[M]+ 337.04913 168.8
[M]- 337.05023 168.8
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.