CID 6918070

Sdz-87-469

Structural Information

Molecular Formula
C19H22ClNS
SMILES
CC(C)(C)C#C/C=C/CN(C)CC1=C2C(=CC=C1)C(=CS2)Cl
InChI
InChI=1S/C19H22ClNS/c1-19(2,3)11-6-5-7-12-21(4)13-15-9-8-10-16-17(20)14-22-18(15)16/h5,7-10,14H,12-13H2,1-4H3/b7-5+
InChIKey
HTGDXVFSLALAAZ-FNORWQNLSA-N
Compound name
(E)-N-[(3-chloro-1-benzothiophen-7-yl)methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

13
Patents

331.11615 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.12343 175.2
[M+Na]+ 354.10537 187.4
[M+NH4]+ 349.14997 180.8
[M+K]+ 370.07931 175.6
[M-H]- 330.10887 170.3
[M+Na-2H]- 352.09082 177.6
[M]+ 331.11560 175.6
[M]- 331.11670 175.6
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