CID 54691713

Schembl6077656

Structural Information

Molecular Formula
C17H18Cl2N2O5
SMILES
CN(CC1=CC(=C(C=C1)Cl)Cl)C(=O)C2=C(C(=O)N(C2)CCCC(=O)O)O
InChI
InChI=1S/C17H18Cl2N2O5/c1-20(8-10-4-5-12(18)13(19)7-10)16(25)11-9-21(17(26)15(11)24)6-2-3-14(22)23/h4-5,7,24H,2-3,6,8-9H2,1H3,(H,22,23)
InChIKey
JZYPERRXECRWET-UHFFFAOYSA-N
Compound name
4-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

400.05927 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.06655 186.8
[M+Na]+ 423.04849 194.7
[M-H]- 399.05199 191.1
[M+NH4]+ 418.09309 199.0
[M+K]+ 439.02243 189.6
[M+H-H2O]+ 383.05653 181.0
[M+HCOO]- 445.05747 196.9
[M+CH3COO]- 459.07312 220.3
[M+Na-2H]- 421.03394 182.5
[M]+ 400.05872 192.8
[M]- 400.05982 192.8
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