CID 6447481

Trans-n-tosyl-3-benzylidene-2,3-dihydro-4-quinolone

Structural Information

Molecular Formula
C23H19NO3S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N2C/C(=C\C3=CC=CC=C3)/C(=O)C4=CC=CC=C42
InChI
InChI=1S/C23H19NO3S/c1-17-11-13-20(14-12-17)28(26,27)24-16-19(15-18-7-3-2-4-8-18)23(25)21-9-5-6-10-22(21)24/h2-15H,16H2,1H3/b19-15+
InChIKey
BZTIDBUAGDWBLA-XDJHFCHBSA-N
Compound name
(3E)-3-benzylidene-1-(4-methylphenyl)sulfonyl-2H-quinolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

389.10855 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.11583 192.8
[M+Na]+ 412.09777 201.0
[M-H]- 388.10127 201.7
[M+NH4]+ 407.14237 203.9
[M+K]+ 428.07171 193.6
[M+H-H2O]+ 372.10581 183.0
[M+HCOO]- 434.10675 205.7
[M+CH3COO]- 448.12240 202.2
[M+Na-2H]- 410.08322 195.5
[M]+ 389.10800 193.2
[M]- 389.10910 193.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe