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]+ 326.157296 175.6
[M+Na]+ 348.139238 181.7
[M-H]- 324.142744 183.0
[M+NH4]+ 343.183843 192.2
[M+K]+ 364.113178 181.1
[M+H-H2O]+ 308.147280 170.2
[M+HCOO]- 370.148221 191.0
[M+CH3COO]- 384.163871 186.1
[M+Na-2H]- 346.124686 177.3
[M]+ 325.14947142 176.4
[M]- 325.15056858 176.4
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.