CID 33317

26106-04-7

Structural Information

Molecular Formula
C21H27NS
SMILES
CC1(C2=CC=CC=C2C(S1)(CCCN(C)C)C3=CC=CC=C3)C
InChI
InChI=1S/C21H27NS/c1-20(2)18-13-8-9-14-19(18)21(23-20,15-10-16-22(3)4)17-11-6-5-7-12-17/h5-9,11-14H,10,15-16H2,1-4H3
InChIKey
QHLXNYWODHKHRO-UHFFFAOYSA-N
Compound name
3-(3,3-dimethyl-1-phenyl-2-benzothiophen-1-yl)-N,N-dimethylpropan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

325.18643 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.19371 178.0
[M+Na]+ 348.17565 185.5
[M-H]- 324.17915 186.6
[M+NH4]+ 343.22025 200.1
[M+K]+ 364.14959 180.7
[M+H-H2O]+ 308.18369 171.0
[M+HCOO]- 370.18463 195.7
[M+CH3COO]- 384.20028 189.6
[M+Na-2H]- 346.16110 180.1
[M]+ 325.18588 182.2
[M]- 325.18698 182.2
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

patents stripe