CID 6857957

Dibenzo(b,e)thiepin-delta(sup 11(6h),gamma)propylamine, 2-butyl-n,n-dimethyl-, hydrochloride

Structural Information

Molecular Formula
C23H29NS
SMILES
CCCCC1=CC\2=C(C=C1)SCC3=CC=CC=C3/C2=C/CCN(C)C
InChI
InChI=1S/C23H29NS/c1-4-5-9-18-13-14-23-22(16-18)21(12-8-15-24(2)3)20-11-7-6-10-19(20)17-25-23/h6-7,10-14,16H,4-5,8-9,15,17H2,1-3H3/b21-12-
InChIKey
NXTCZYQPWZPGBH-MTJSOVHGSA-N
Compound name
(3Z)-3-(2-butyl-6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

351.20206 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.20934 185.6
[M+Na]+ 374.19128 189.5
[M-H]- 350.19478 192.0
[M+NH4]+ 369.23588 201.0
[M+K]+ 390.16522 188.0
[M+H-H2O]+ 334.19932 179.5
[M+HCOO]- 396.20026 199.7
[M+CH3COO]- 410.21591 194.6
[M+Na-2H]- 372.17673 186.3
[M]+ 351.20151 186.2
[M]- 351.20261 186.2
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

No patent data available for this compound.