CID 482713

Chembl356657

Structural Information

Molecular Formula
C21H18N2O3S2
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N=C2C=CC(C=C2)(C3=NC4=CC=CC=C4S3)OC
InChI
InChI=1S/C21H18N2O3S2/c1-15-7-9-17(10-8-15)28(24,25)23-16-11-13-21(26-2,14-12-16)20-22-18-5-3-4-6-19(18)27-20/h3-14H,1-2H3
InChIKey
PHIGURWOADLFSC-UHFFFAOYSA-N
Compound name
N-[4-(1,3-benzothiazol-2-yl)-4-methoxycyclohexa-2,5-dien-1-ylidene]-4-methylbenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

410.0759 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.08318 196.9
[M+Na]+ 433.06512 207.8
[M-H]- 409.06862 207.8
[M+NH4]+ 428.10972 212.0
[M+K]+ 449.03906 201.2
[M+H-H2O]+ 393.07316 189.0
[M+HCOO]- 455.07410 211.5
[M+CH3COO]- 469.08975 207.7
[M+Na-2H]- 431.05057 201.9
[M]+ 410.07535 203.5
[M]- 410.07645 203.5
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.