CID 512930

2-[(3-amino-4-cyano-2,5-diphenyl-1h-pyrrol-1-yl)methoxy]ethyl acetate

Structural Information

Molecular Formula
C22H21N3O3
SMILES
CC(=O)OCCOCN1C(=C(C(=C1C2=CC=CC=C2)N)C#N)C3=CC=CC=C3
InChI
InChI=1S/C22H21N3O3/c1-16(26)28-13-12-27-15-25-21(17-8-4-2-5-9-17)19(14-23)20(24)22(25)18-10-6-3-7-11-18/h2-11H,12-13,15,24H2,1H3
InChIKey
DNPXLIIPHFIIKE-UHFFFAOYSA-N
Compound name
2-[(3-amino-4-cyano-2,5-diphenylpyrrol-1-yl)methoxy]ethyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

375.1583 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.16558 194.3
[M+Na]+ 398.14752 203.0
[M-H]- 374.15102 200.0
[M+NH4]+ 393.19212 204.2
[M+K]+ 414.12146 196.1
[M+H-H2O]+ 358.15556 177.6
[M+HCOO]- 420.15650 212.7
[M+CH3COO]- 434.17215 228.2
[M+Na-2H]- 396.13297 192.6
[M]+ 375.15775 191.3
[M]- 375.15885 191.3
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.