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
1
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]+ 324.20705 179.0
[M+Na]+ 346.18899 187.7
[M-H]- 322.19249 183.8
[M+NH4]+ 341.23359 193.6
[M+K]+ 362.16293 181.0
[M+H-H2O]+ 306.19703 170.3
[M+HCOO]- 368.19797 200.0
[M+CH3COO]- 382.21362 189.6
[M+Na-2H]- 344.17444 175.2
[M]+ 323.19922 181.7
[M]- 323.20032 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.