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]+ 332.131476 177.1
[M+Na]+ 354.113418 184.6
[M-H]- 330.116924 184.4
[M+NH4]+ 349.158023 194.3
[M+K]+ 370.087358 180.4
[M+H-H2O]+ 314.121460 170.6
[M+HCOO]- 376.122401 192.8
[M+CH3COO]- 390.138051 212.3
[M+Na-2H]- 352.098866 174.5
[M]+ 331.12365142 180.2
[M]- 331.12474858 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.