CID 2363699

2-amino-5-[2-(4-ethoxyphenyl)ethenyl]-7,7-dimethyl-6,7-dihydro-1-benzothiophene-3-carbonitrile

Structural Information

Molecular Formula
C21H22N2OS
SMILES
CCOC1=CC=C(C=C1)/C=C/C2=CC3=C(C(C2)(C)C)SC(=C3C#N)N
InChI
InChI=1S/C21H22N2OS/c1-4-24-16-9-7-14(8-10-16)5-6-15-11-17-18(13-22)20(23)25-19(17)21(2,3)12-15/h5-11H,4,12,23H2,1-3H3/b6-5+
InChIKey
HOULKZBIBGUWGG-AATRIKPKSA-N
Compound name
2-amino-5-[(E)-2-(4-ethoxyphenyl)ethenyl]-7,7-dimethyl-6H-1-benzothiophene-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

350.1453 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.15258 192.6
[M+Na]+ 373.13452 204.9
[M-H]- 349.13802 199.2
[M+NH4]+ 368.17912 209.6
[M+K]+ 389.10846 195.3
[M+H-H2O]+ 333.14256 180.0
[M+HCOO]- 395.14350 206.2
[M+CH3COO]- 409.15915 202.0
[M+Na-2H]- 371.11997 191.0
[M]+ 350.14475 190.6
[M]- 350.14585 190.6
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.