CID 172897611

Refchem:176152

Structural Information

Molecular Formula
C20H25N3O
SMILES
CCCCCC1=C/C(=C\C2=C(C=C(N2)C3=CC=CN3)OC)/N=C1C
InChI
InChI=1S/C20H25N3O/c1-4-5-6-8-15-11-16(22-14(15)2)12-19-20(24-3)13-18(23-19)17-9-7-10-21-17/h7,9-13,21,23H,4-6,8H2,1-3H3/b16-12+
InChIKey
SZXDNGVQRDTJSD-FOWTUZBSSA-N
Compound name
(5E)-5-[[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]methylidene]-2-methyl-3-pentylpyrrole
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

821
References

0
Patents

323.19977 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.207046 179.0
[M+Na]+ 346.188988 187.7
[M-H]- 322.192494 183.8
[M+NH4]+ 341.233593 193.6
[M+K]+ 362.162928 181.0
[M+H-H2O]+ 306.197030 170.3
[M+HCOO]- 368.197971 200.0
[M+CH3COO]- 382.213621 189.6
[M+Na-2H]- 344.174436 175.2
[M]+ 323.19922142 181.7
[M]- 323.20031858 181.7
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.