CID 3474057

1-(5,6-dimethyl-2-benzothiazolyl)-3-(3-(trifluoromethyl)phenyl)urea

Structural Information

Molecular Formula
C17H14F3N3OS
SMILES
CC1=CC2=C(C=C1C)SC(=N2)NC(=O)NC3=CC=CC(=C3)C(F)(F)F
InChI
InChI=1S/C17H14F3N3OS/c1-9-6-13-14(7-10(9)2)25-16(22-13)23-15(24)21-12-5-3-4-11(8-12)17(18,19)20/h3-8H,1-2H3,(H2,21,22,23,24)
InChIKey
BNDIATBFUVAPOG-UHFFFAOYSA-N
Compound name
1-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

365.08096 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.08824 179.9
[M+Na]+ 388.07018 190.4
[M-H]- 364.07368 183.6
[M+NH4]+ 383.11478 194.6
[M+K]+ 404.04412 183.7
[M+H-H2O]+ 348.07822 170.0
[M+HCOO]- 410.07916 195.6
[M+CH3COO]- 424.09481 217.5
[M+Na-2H]- 386.05563 181.8
[M]+ 365.08041 180.6
[M]- 365.08151 180.6
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

patents stripe