CID 10224480

Chembl150402

Structural Information

Molecular Formula
C21H17FN2O3S2
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N=C2C=CC(C=C2)(C3=NC4=C(S3)C=C(C=C4)F)OC
InChI
InChI=1S/C21H17FN2O3S2/c1-14-3-6-17(7-4-14)29(25,26)24-16-9-11-21(27-2,12-10-16)20-23-18-8-5-15(22)13-19(18)28-20/h3-13H,1-2H3
InChIKey
ULXOZMKRCMRBFF-UHFFFAOYSA-N
Compound name
N-[4-(6-fluoro-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

428.06647 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.07375 199.1
[M+Na]+ 451.05569 210.7
[M-H]- 427.05919 208.8
[M+NH4]+ 446.10029 213.6
[M+K]+ 467.02963 203.7
[M+H-H2O]+ 411.06373 190.4
[M+HCOO]- 473.06467 212.5
[M+CH3COO]- 487.08032 209.6
[M+Na-2H]- 449.04114 203.0
[M]+ 428.06592 205.2
[M]- 428.06702 205.2
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