CID 4868421

793678-83-8

Structural Information

Molecular Formula
C18H21NO3S
SMILES
CC1CCC2=C(C1)SC(=C2C(=O)C3=C(C(=CC=C3)OC)OC)N
InChI
InChI=1S/C18H21NO3S/c1-10-7-8-11-14(9-10)23-18(19)15(11)16(20)12-5-4-6-13(21-2)17(12)22-3/h4-6,10H,7-9,19H2,1-3H3
InChIKey
HKXBVDGBCUNFCR-UHFFFAOYSA-N
Compound name
(2-amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-(2,3-dimethoxyphenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

331.1242 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.13148 177.1
[M+Na]+ 354.11342 184.6
[M-H]- 330.11692 184.4
[M+NH4]+ 349.15802 194.3
[M+K]+ 370.08736 180.4
[M+H-H2O]+ 314.12146 170.6
[M+HCOO]- 376.12240 192.8
[M+CH3COO]- 390.13805 212.3
[M+Na-2H]- 352.09887 174.5
[M]+ 331.12365 180.2
[M]- 331.12475 180.2
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.