CID 512943

1-[(2-hydroxyethoxy)methyl]-4-nitro-2,5-diphenyl-1h-pyrrole-3-carboxylic acid

Structural Information

Molecular Formula
C20H18N2O6
SMILES
C1=CC=C(C=C1)C2=C(C(=C(N2COCCO)C3=CC=CC=C3)[N+](=O)[O-])C(=O)O
InChI
InChI=1S/C20H18N2O6/c23-11-12-28-13-21-17(14-7-3-1-4-8-14)16(20(24)25)19(22(26)27)18(21)15-9-5-2-6-10-15/h1-10,23H,11-13H2,(H,24,25)
InChIKey
DJOWFPCMUURQMD-UHFFFAOYSA-N
Compound name
1-(2-hydroxyethoxymethyl)-4-nitro-2,5-diphenylpyrrole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

382.1165 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.12378 187.5
[M+Na]+ 405.10572 192.0
[M-H]- 381.10922 193.8
[M+NH4]+ 400.15032 196.5
[M+K]+ 421.07966 183.7
[M+H-H2O]+ 365.11376 182.5
[M+HCOO]- 427.11470 208.2
[M+CH3COO]- 441.13035 207.7
[M+Na-2H]- 403.09117 189.7
[M]+ 382.11595 187.7
[M]- 382.11705 187.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.