CID 10275005

Chembl149688

Structural Information

Molecular Formula
C22H20N2O4S2
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N=C2C=CC(C=C2)(C3=NC4=C(S3)C=C(C=C4)OC)OC
InChI
InChI=1S/C22H20N2O4S2/c1-15-4-7-18(8-5-15)30(25,26)24-16-10-12-22(28-3,13-11-16)21-23-19-9-6-17(27-2)14-20(19)29-21/h4-14H,1-3H3
InChIKey
RZYMAXDSGSSNMP-UHFFFAOYSA-N
Compound name
N-[4-methoxy-4-(6-methoxy-1,3-benzothiazol-2-yl)cyclohexa-2,5-dien-1-ylidene]-4-methylbenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

440.08646 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.09374 204.1
[M+Na]+ 463.07568 214.7
[M-H]- 439.07918 215.0
[M+NH4]+ 458.12028 218.0
[M+K]+ 479.04962 208.8
[M+H-H2O]+ 423.08372 196.1
[M+HCOO]- 485.08466 218.4
[M+CH3COO]- 499.10031 214.4
[M+Na-2H]- 461.06113 208.5
[M]+ 440.08591 212.7
[M]- 440.08701 212.7
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