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

literature stripe

Patent stripe

patents stripe