CID 482715

Chembl151278

Structural Information

Molecular Formula
C22H20N2O3S2
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N=C2C=CC(C=C2)(C3=NC4=C(S3)C=C(C=C4)C)OC
InChI
InChI=1S/C22H20N2O3S2/c1-15-4-7-18(8-5-15)29(25,26)24-17-10-12-22(27-3,13-11-17)21-23-19-9-6-16(2)14-20(19)28-21/h4-14H,1-3H3
InChIKey
OGCMRPWEPPPTAB-UHFFFAOYSA-N
Compound name
N-[4-methoxy-4-(6-methyl-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

8
Patents

424.09152 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.09880 200.8
[M+Na]+ 447.08074 211.9
[M-H]- 423.08424 211.8
[M+NH4]+ 442.12534 215.5
[M+K]+ 463.05468 205.2
[M+H-H2O]+ 407.08878 192.9
[M+HCOO]- 469.08972 214.9
[M+CH3COO]- 483.10537 211.4
[M+Na-2H]- 445.06619 204.8
[M]+ 424.09097 208.1
[M]- 424.09207 208.1
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