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]+ 326.19371 179.9
[M+Na]+ 348.17565 182.6
[M-H]- 324.17915 188.0
[M+NH4]+ 343.22025 196.2
[M+K]+ 364.14959 181.9
[M+H-H2O]+ 308.18369 172.9
[M+HCOO]- 370.18463 194.6
[M+CH3COO]- 384.20028 189.1
[M+Na-2H]- 346.16110 182.0
[M]+ 325.18588 177.4
[M]- 325.18698 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.