CID 17457

Halethazole

Structural Information

Molecular Formula
C19H21ClN2OS
SMILES
CCN(CC)CCOC1=CC=C(C=C1)C2=NC3=C(S2)C=CC(=C3)Cl
InChI
InChI=1S/C19H21ClN2OS/c1-3-22(4-2)11-12-23-16-8-5-14(6-9-16)19-21-17-13-15(20)7-10-18(17)24-19/h5-10,13H,3-4,11-12H2,1-2H3
InChIKey
TXOKWXJQVFUUDD-UHFFFAOYSA-N
Compound name
2-[4-(5-chloro-1,3-benzothiazol-2-yl)phenoxy]-N,N-diethylethanamine
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

3
References

1360
Patents

360.10632 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.113596 184.4
[M+Na]+ 383.095538 194.3
[M-H]- 359.099044 192.6
[M+NH4]+ 378.140143 201.0
[M+K]+ 399.069478 188.1
[M+H-H2O]+ 343.103580 176.7
[M+HCOO]- 405.104521 199.9
[M+CH3COO]- 419.120171 196.1
[M+Na-2H]- 381.080986 185.6
[M]+ 360.10577142 194.4
[M]- 360.10686858 194.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe