CID 512939

2-[(3-nitro-2,4,5-triphenyl-pyrrol-1-yl)methoxy]ethanol

Structural Information

Molecular Formula
C25H22N2O4
SMILES
C1=CC=C(C=C1)C2=C(N(C(=C2[N+](=O)[O-])C3=CC=CC=C3)COCCO)C4=CC=CC=C4
InChI
InChI=1S/C25H22N2O4/c28-16-17-31-18-26-23(20-12-6-2-7-13-20)22(19-10-4-1-5-11-19)25(27(29)30)24(26)21-14-8-3-9-15-21/h1-15,28H,16-18H2
InChIKey
YIHWVZGILCYIFP-UHFFFAOYSA-N
Compound name
2-[(3-nitro-2,4,5-triphenylpyrrol-1-yl)methoxy]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

414.15796 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.16524 200.7
[M+Na]+ 437.14718 204.9
[M-H]- 413.15068 210.8
[M+NH4]+ 432.19178 208.7
[M+K]+ 453.12112 194.6
[M+H-H2O]+ 397.15522 193.7
[M+HCOO]- 459.15616 222.6
[M+CH3COO]- 473.17181 217.1
[M+Na-2H]- 435.13263 203.2
[M]+ 414.15741 200.2
[M]- 414.15851 200.2
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.