CID 3012975

Chembl186854

Structural Information

Molecular Formula
C18H19NOS
SMILES
CC1=CC2=C(C=C1NC3=CC=C(C=C3)OC)SC(=C2C)C
InChI
InChI=1S/C18H19NOS/c1-11-9-16-12(2)13(3)21-18(16)10-17(11)19-14-5-7-15(20-4)8-6-14/h5-10,19H,1-4H3
InChIKey
VEWZEQUYNZFLCZ-UHFFFAOYSA-N
Compound name
N-(4-methoxyphenyl)-2,3,5-trimethyl-1-benzothiophen-6-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

297.11874 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.12602 167.9
[M+Na]+ 320.10796 179.3
[M-H]- 296.11146 177.2
[M+NH4]+ 315.15256 187.6
[M+K]+ 336.08190 173.6
[M+H-H2O]+ 280.11600 161.4
[M+HCOO]- 342.11694 189.2
[M+CH3COO]- 356.13259 181.4
[M+Na-2H]- 318.09341 169.6
[M]+ 297.11819 174.7
[M]- 297.11929 174.7
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

No patent data available for this compound.