CID 491847

1-[1-(3-azidophenyl)-5-(3-methoxyphenyl)-2-methyl-pyrrol-3-yl]ethanone

Structural Information

Molecular Formula
C20H18N4O2
SMILES
CC1=C(C=C(N1C2=CC=CC(=C2)N=[N+]=[N-])C3=CC(=CC=C3)OC)C(=O)C
InChI
InChI=1S/C20H18N4O2/c1-13-19(14(2)25)12-20(15-6-4-9-18(10-15)26-3)24(13)17-8-5-7-16(11-17)22-23-21/h4-12H,1-3H3
InChIKey
SAAVQTOGKQXXHZ-UHFFFAOYSA-N
Compound name
1-[1-(3-azidophenyl)-5-(3-methoxyphenyl)-2-methylpyrrol-3-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

346.14297 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.15025 183.6
[M+Na]+ 369.13219 190.8
[M-H]- 345.13569 195.4
[M+NH4]+ 364.17679 197.1
[M+K]+ 385.10613 181.6
[M+H-H2O]+ 329.14023 177.6
[M+HCOO]- 391.14117 212.7
[M+CH3COO]- 405.15682 218.1
[M+Na-2H]- 367.11764 187.9
[M]+ 346.14242 184.5
[M]- 346.14352 184.5
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