CID 512937

1-(2-hydroxyethoxymethyl)-4-nitro-2,5-diphenyl-pyrrole-3-carbonitrile

Structural Information

Molecular Formula
C20H17N3O4
SMILES
C1=CC=C(C=C1)C2=C(C(=C(N2COCCO)C3=CC=CC=C3)[N+](=O)[O-])C#N
InChI
InChI=1S/C20H17N3O4/c21-13-17-18(15-7-3-1-4-8-15)22(14-27-12-11-24)19(20(17)23(25)26)16-9-5-2-6-10-16/h1-10,24H,11-12,14H2
InChIKey
ZZUYPYMHNTYCDA-UHFFFAOYSA-N
Compound name
1-(2-hydroxyethoxymethyl)-4-nitro-2,5-diphenylpyrrole-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

363.12192 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.12920 192.5
[M+Na]+ 386.11114 200.4
[M-H]- 362.11464 197.4
[M+NH4]+ 381.15574 201.7
[M+K]+ 402.08508 189.7
[M+H-H2O]+ 346.11918 180.1
[M+HCOO]- 408.12012 210.9
[M+CH3COO]- 422.13577 216.7
[M+Na-2H]- 384.09659 194.1
[M]+ 363.12137 187.3
[M]- 363.12247 187.3
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.