CID 3042143

Methanone, (4-amino-2-methyl-5-phenyl-1h-pyrrol-3-yl)phenyl-, monohydrochloride

Structural Information

Molecular Formula
C18H16N2O
SMILES
CC1=C(C(=C(N1)C2=CC=CC=C2)N)C(=O)C3=CC=CC=C3
InChI
InChI=1S/C18H16N2O/c1-12-15(18(21)14-10-6-3-7-11-14)16(19)17(20-12)13-8-4-2-5-9-13/h2-11,20H,19H2,1H3
InChIKey
KYGFWQIOYBDYBN-UHFFFAOYSA-N
Compound name
(4-amino-2-methyl-5-phenyl-1H-pyrrol-3-yl)-phenylmethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

11
Patents

276.12625 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.13353 164.6
[M+Na]+ 299.11547 172.1
[M-H]- 275.11897 171.9
[M+NH4]+ 294.16007 179.6
[M+K]+ 315.08941 165.8
[M+H-H2O]+ 259.12351 156.1
[M+HCOO]- 321.12445 186.8
[M+CH3COO]- 335.14010 176.0
[M+Na-2H]- 297.10092 166.0
[M]+ 276.12570 161.6
[M]- 276.12680 161.6
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

patents stripe