CID 6533774

749878-69-1

Structural Information

Molecular Formula
C26H21ClN2O5S
SMILES
CC1=C(SC2=C1C(=O)N3CC/C(=C\C4=CC(=C(C=C4)OCC5=CC=C(C=C5)Cl)OC)/C3=N2)C(=O)O
InChI
InChI=1S/C26H21ClN2O5S/c1-14-21-24(35-22(14)26(31)32)28-23-17(9-10-29(23)25(21)30)11-16-5-8-19(20(12-16)33-2)34-13-15-3-6-18(27)7-4-15/h3-8,11-12H,9-10,13H2,1-2H3,(H,31,32)/b17-11+
InChIKey
JHAXLKVLQDHKST-GZTJUZNOSA-N
Compound name
(10E)-10-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

508.08597 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 509.09325 221.4
[M+Na]+ 531.07519 233.1
[M-H]- 507.07869 231.3
[M+NH4]+ 526.11979 232.2
[M+K]+ 547.04913 225.9
[M+H-H2O]+ 491.08323 214.4
[M+HCOO]- 553.08417 230.9
[M+CH3COO]- 567.09982 230.5
[M+Na-2H]- 529.06064 216.8
[M]+ 508.08542 232.8
[M]- 508.08652 232.8
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.