CID 6857907

21465-96-3

Structural Information

Molecular Formula
C20H23NOS
SMILES
CC1=CC\2=C(C=C1)S(=O)CC3=CC=CC=C3/C2=C/CCN(C)C
InChI
InChI=1S/C20H23NOS/c1-15-10-11-20-19(13-15)18(9-6-12-21(2)3)17-8-5-4-7-16(17)14-23(20)22/h4-5,7-11,13H,6,12,14H2,1-3H3/b18-9-
InChIKey
CASGWLBPEBPKGV-NVMNQCDNSA-N
Compound name
(3Z)-N,N-dimethyl-3-(2-methyl-5-oxo-6H-benzo[c][1]benzothiepin-11-ylidene)propan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

325.15002 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.15730 175.2
[M+Na]+ 348.13924 187.0
[M+NH4]+ 343.18384 184.0
[M+K]+ 364.11318 177.8
[M-H]- 324.14274 179.6
[M+Na-2H]- 346.12469 180.7
[M]+ 325.14947 178.8
[M]- 325.15057 178.8
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.