CID 3054237

71013-48-4

Structural Information

Molecular Formula
C20H13ClN2O4S
SMILES
COC(=O)CC1=C(N=C(S1)N2C(=O)C3=CC=CC=C3C2=O)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C20H13ClN2O4S/c1-27-16(24)10-15-17(11-6-8-12(21)9-7-11)22-20(28-15)23-18(25)13-4-2-3-5-14(13)19(23)26/h2-9H,10H2,1H3
InChIKey
CNYBMJMECCUBFV-UHFFFAOYSA-N
Compound name
methyl 2-[4-(4-chlorophenyl)-2-(1,3-dioxoisoindol-2-yl)-1,3-thiazol-5-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

412.02844 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.03572 194.2
[M+Na]+ 435.01766 208.7
[M+NH4]+ 430.06226 201.3
[M+K]+ 450.99160 202.9
[M-H]- 411.02116 198.2
[M+Na-2H]- 433.00311 200.0
[M]+ 412.02789 198.1
[M]- 412.02899 198.1
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.