CID 9570019

Nsc632134

Structural Information

Molecular Formula
C20H17ClN4O4S
SMILES
CN1C2=C(C=C(C(=C2)Cl)C3=CSC(=N3)N/N=C/C4=CC(=C(C=C4)OC)OC)OC1=O
InChI
InChI=1S/C20H17ClN4O4S/c1-25-15-8-13(21)12(7-17(15)29-20(25)26)14-10-30-19(23-14)24-22-9-11-4-5-16(27-2)18(6-11)28-3/h4-10H,1-3H3,(H,23,24)/b22-9+
InChIKey
NMZCVFJKRYFQSK-LSFURLLWSA-N
Compound name
5-chloro-6-[2-[(2E)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]-3-methyl-1,3-benzoxazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

444.06592 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.07320 205.2
[M+Na]+ 467.05514 218.6
[M-H]- 443.05864 218.1
[M+NH4]+ 462.09974 217.6
[M+K]+ 483.02908 213.6
[M+H-H2O]+ 427.06318 197.5
[M+HCOO]- 489.06412 223.2
[M+CH3COO]- 503.07977 217.2
[M+Na-2H]- 465.04059 205.3
[M]+ 444.06537 219.2
[M]- 444.06647 219.2
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.