CID 510695

4-[5-(5-chloropent-1-ynyl)-2-(3-cyanopropoxy)phenyl]-2,4-dioxo-butanoic acid

Structural Information

Molecular Formula
C19H18ClNO5
SMILES
C1=CC(=C(C=C1C#CCCCCl)C(=O)CC(=O)C(=O)O)OCCCC#N
InChI
InChI=1S/C19H18ClNO5/c20-9-3-1-2-6-14-7-8-18(26-11-5-4-10-21)15(12-14)16(22)13-17(23)19(24)25/h7-8,12H,1,3-5,9,11,13H2,(H,24,25)
InChIKey
UKTCFMKEYJRUMG-UHFFFAOYSA-N
Compound name
4-[5-(5-chloropent-1-ynyl)-2-(3-cyanopropoxy)phenyl]-2,4-dioxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

375.08734 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.09462 184.9
[M+Na]+ 398.07656 193.7
[M-H]- 374.08006 186.4
[M+NH4]+ 393.12116 192.9
[M+K]+ 414.05050 187.9
[M+H-H2O]+ 358.08460 170.5
[M+HCOO]- 420.08554 190.3
[M+CH3COO]- 434.10119 231.6
[M+Na-2H]- 396.06201 181.5
[M]+ 375.08679 180.9
[M]- 375.08789 180.9
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.