CID 6433787

21508-40-7

Structural Information

Molecular Formula
C20H23NO2S
SMILES
CC1=CC\2=C(C=C1)S(=O)(=O)CC3=CC=CC=C3/C2=C\CCN(C)C
InChI
InChI=1S/C20H23NO2S/c1-15-10-11-20-19(13-15)18(9-6-12-21(2)3)17-8-5-4-7-16(17)14-24(20,22)23/h4-5,7-11,13H,6,12,14H2,1-3H3/b18-9+
InChIKey
XELPZFFYLIWAAP-GIJQJNRQSA-N
Compound name
(3E)-N,N-dimethyl-3-(2-methyl-5,5-dioxo-6H-benzo[c][1]benzothiepin-11-ylidene)propan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

341.14496 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.15224 178.6
[M+Na]+ 364.13418 185.6
[M-H]- 340.13768 186.1
[M+NH4]+ 359.17878 196.2
[M+K]+ 380.10812 184.9
[M+H-H2O]+ 324.14222 173.0
[M+HCOO]- 386.14316 194.2
[M+CH3COO]- 400.15881 216.6
[M+Na-2H]- 362.11963 181.6
[M]+ 341.14441 180.3
[M]- 341.14551 180.3
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.