CID 135447299

171852-99-6

Structural Information

Molecular Formula
C19H20N4O3
SMILES
CCOC(=O)C1=C(NC(=C1O)/C=C(\C#N)/C(=NCC2=CC=CC=C2)N)C
InChI
InChI=1S/C19H20N4O3/c1-3-26-19(25)16-12(2)23-15(17(16)24)9-14(10-20)18(21)22-11-13-7-5-4-6-8-13/h4-9,23-24H,3,11H2,1-2H3,(H2,21,22)/b14-9+
InChIKey
LIBXPNSPVJGINI-NTEUORMPSA-N
Compound name
ethyl 5-[(E)-3-amino-3-benzylimino-2-cyanoprop-1-enyl]-4-hydroxy-2-methyl-1H-pyrrole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

352.15353 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.16081 191.6
[M+Na]+ 375.14275 197.9
[M-H]- 351.14625 193.6
[M+NH4]+ 370.18735 201.5
[M+K]+ 391.11669 192.7
[M+H-H2O]+ 335.15079 176.0
[M+HCOO]- 397.15173 207.8
[M+CH3COO]- 411.16738 224.6
[M+Na-2H]- 373.12820 187.7
[M]+ 352.15298 184.8
[M]- 352.15408 184.8
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.