CID 456885

1-benzyl-n,n-bis(2-hydroxyethyl)-2-methyl-5-(4-nitrophenyl)pyrrole-3-carboxamide

Structural Information

Molecular Formula
C23H25N3O5
SMILES
CC1=C(C=C(N1CC2=CC=CC=C2)C3=CC=C(C=C3)[N+](=O)[O-])C(=O)N(CCO)CCO
InChI
InChI=1S/C23H25N3O5/c1-17-21(23(29)24(11-13-27)12-14-28)15-22(19-7-9-20(10-8-19)26(30)31)25(17)16-18-5-3-2-4-6-18/h2-10,15,27-28H,11-14,16H2,1H3
InChIKey
ZSHMVBQTKIUXRE-UHFFFAOYSA-N
Compound name
1-benzyl-N,N-bis(2-hydroxyethyl)-2-methyl-5-(4-nitrophenyl)pyrrole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

423.1794 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.18668 201.2
[M+Na]+ 446.16862 203.9
[M-H]- 422.17212 208.3
[M+NH4]+ 441.21322 209.0
[M+K]+ 462.14256 195.7
[M+H-H2O]+ 406.17666 195.5
[M+HCOO]- 468.17760 222.3
[M+CH3COO]- 482.19325 221.9
[M+Na-2H]- 444.15407 201.7
[M]+ 423.17885 201.5
[M]- 423.17995 201.5
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.