CID 54698207

Schembl6078554

Structural Information

Molecular Formula
C17H18Cl2N2O5
SMILES
CN(CC1=CC(=C(C=C1)Cl)Cl)C(=O)C2=C(C(=O)N(C2)CCC(=O)OC)O
InChI
InChI=1S/C17H18Cl2N2O5/c1-20(8-10-3-4-12(18)13(19)7-10)16(24)11-9-21(17(25)15(11)23)6-5-14(22)26-2/h3-4,7,23H,5-6,8-9H2,1-2H3
InChIKey
BBKZUXQDJIGNRG-UHFFFAOYSA-N
Compound name
methyl 3-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propanoate
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 187.0
[M+Na]+ 423.04849 195.4
[M-H]- 399.05199 192.6
[M+NH4]+ 418.09309 200.0
[M+K]+ 439.02243 191.1
[M+H-H2O]+ 383.05653 180.9
[M+HCOO]- 445.05747 198.5
[M+CH3COO]- 459.07312 221.8
[M+Na-2H]- 421.03394 183.1
[M]+ 400.05872 194.8
[M]- 400.05982 194.8
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