CID 54698205

1h-pyrrole-3-carboxamide, n-[(3,4-dichlorophenyl)methyl]-2,5-dihydro-4-hydroxy-1-[(2-thienyl)methyl]-n-methyl-5-oxo-

Structural Information

Molecular Formula
C18H16Cl2N2O3S
SMILES
CN(CC1=CC(=C(C=C1)Cl)Cl)C(=O)C2=C(C(=O)N(C2)CC3=CC=CS3)O
InChI
InChI=1S/C18H16Cl2N2O3S/c1-21(8-11-4-5-14(19)15(20)7-11)17(24)13-10-22(18(25)16(13)23)9-12-3-2-6-26-12/h2-7,23H,8-10H2,1H3
InChIKey
RJJQRZYDXWCZHH-UHFFFAOYSA-N
Compound name
N-[(3,4-dichlorophenyl)methyl]-4-hydroxy-N-methyl-5-oxo-1-(thiophen-2-ylmethyl)-2H-pyrrole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

410.02588 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.03316 195.6
[M+Na]+ 433.01510 205.0
[M-H]- 409.01860 205.1
[M+NH4]+ 428.05970 210.5
[M+K]+ 448.98904 198.9
[M+H-H2O]+ 393.02314 189.7
[M+HCOO]- 455.02408 204.2
[M+CH3COO]- 469.03973 220.3
[M+Na-2H]- 431.00055 189.3
[M]+ 410.02533 203.0
[M]- 410.02643 203.0
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