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 175.6
[M+Na]+ 348.13924 181.7
[M-H]- 324.14274 183.0
[M+NH4]+ 343.18384 192.2
[M+K]+ 364.11318 181.1
[M+H-H2O]+ 308.14728 170.2
[M+HCOO]- 370.14822 191.0
[M+CH3COO]- 384.16387 186.1
[M+Na-2H]- 346.12469 177.3
[M]+ 325.14947 176.4
[M]- 325.15057 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.