CID 510618

Bdbm50137854

Structural Information

Molecular Formula
C18H11Cl2NO5
SMILES
C1=CC(=CC(=C1)OCC2=C(C(=CC(=C2)Cl)Cl)C#N)C(=O)CC(=O)C(=O)O
InChI
InChI=1S/C18H11Cl2NO5/c19-12-4-11(14(8-21)15(20)6-12)9-26-13-3-1-2-10(5-13)16(22)7-17(23)18(24)25/h1-6H,7,9H2,(H,24,25)
InChIKey
NLBOGEWZWDRQOT-UHFFFAOYSA-N
Compound name
4-[3-[(3,5-dichloro-2-cyanophenyl)methoxy]phenyl]-2,4-dioxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

391.00143 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.00871 184.3
[M+Na]+ 413.99065 195.6
[M-H]- 389.99415 188.7
[M+NH4]+ 409.03525 195.2
[M+K]+ 429.96459 188.5
[M+H-H2O]+ 373.99869 172.6
[M+HCOO]- 435.99963 192.9
[M+CH3COO]- 450.01528 224.3
[M+Na-2H]- 411.97610 182.7
[M]+ 391.00088 185.7
[M]- 391.00198 185.7
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

patents stripe