CID 82451

10205-63-7

Structural Information

Molecular Formula
C18H20N2S
SMILES
CCN(CC)C1=CC=C(C=C1)C2=NC3=C(S2)C=C(C=C3)C
InChI
InChI=1S/C18H20N2S/c1-4-20(5-2)15-9-7-14(8-10-15)18-19-16-11-6-13(3)12-17(16)21-18/h6-12H,4-5H2,1-3H3
InChIKey
YEMJQXMSJPHNFJ-UHFFFAOYSA-N
Compound name
N,N-diethyl-4-(6-methyl-1,3-benzothiazol-2-yl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

296.1347 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.141976 169.1
[M+Na]+ 319.123918 179.2
[M-H]- 295.127424 177.7
[M+NH4]+ 314.168523 187.6
[M+K]+ 335.097858 174.0
[M+H-H2O]+ 279.131960 161.3
[M+HCOO]- 341.132901 189.5
[M+CH3COO]- 355.148551 182.0
[M+Na-2H]- 317.109366 171.3
[M]+ 296.13415142 175.4
[M]- 296.13524858 175.4
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