CID 37607

37014-83-8

Structural Information

Molecular Formula
C21H27NS
SMILES
CN(C)CCCC1(CCCSC2=CC=CC=C21)C3=CC=CC=C3
InChI
InChI=1S/C21H27NS/c1-22(2)16-8-14-21(18-10-4-3-5-11-18)15-9-17-23-20-13-7-6-12-19(20)21/h3-7,10-13H,8-9,14-17H2,1-2H3
InChIKey
SVATYDGEXGKKGI-UHFFFAOYSA-N
Compound name
N,N-dimethyl-3-(5-phenyl-3,4-dihydro-2H-1-benzothiepin-5-yl)propan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

325.18643 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.193706 179.9
[M+Na]+ 348.175648 182.6
[M-H]- 324.179154 188.0
[M+NH4]+ 343.220253 196.2
[M+K]+ 364.149588 181.9
[M+H-H2O]+ 308.183690 172.9
[M+HCOO]- 370.184631 194.6
[M+CH3COO]- 384.200281 189.1
[M+Na-2H]- 346.161096 182.0
[M]+ 325.18588142 177.4
[M]- 325.18697858 177.4
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.