CID 361016

Nsc623749

Structural Information

Molecular Formula
C18H11Cl2N3O3S
SMILES
COC1=CC2=C(C=C1)N=C(S2)NC(=O)C(=O)C(C#N)C3=CC(=C(C=C3)Cl)Cl
InChI
InChI=1S/C18H11Cl2N3O3S/c1-26-10-3-5-14-15(7-10)27-18(22-14)23-17(25)16(24)11(8-21)9-2-4-12(19)13(20)6-9/h2-7,11H,1H3,(H,22,23,25)
InChIKey
ZHAWBQJIDJILLG-UHFFFAOYSA-N
Compound name
3-cyano-3-(3,4-dichlorophenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-oxopropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

418.9898 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.99708 201.7
[M+Na]+ 441.97902 214.3
[M-H]- 417.98252 207.2
[M+NH4]+ 437.02362 213.8
[M+K]+ 457.95296 206.2
[M+H-H2O]+ 401.98706 189.3
[M+HCOO]- 463.98800 207.1
[M+CH3COO]- 478.00365 210.0
[M+Na-2H]- 439.96447 199.6
[M]+ 418.98925 205.1
[M]- 418.99035 205.1
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.