CID 491842

100989-61-5

Structural Information

Molecular Formula
C19H16N2O3
SMILES
CC1=C(C=C(N1C2=CC=CC=C2)C3=CC(=CC=C3)[N+](=O)[O-])C(=O)C
InChI
InChI=1S/C19H16N2O3/c1-13-18(14(2)22)12-19(20(13)16-8-4-3-5-9-16)15-7-6-10-17(11-15)21(23)24/h3-12H,1-2H3
InChIKey
DLBKYGRIVALCRH-UHFFFAOYSA-N
Compound name
1-[2-methyl-5-(3-nitrophenyl)-1-phenylpyrrol-3-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

320.1161 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.12338 175.1
[M+Na]+ 343.10532 182.1
[M-H]- 319.10882 184.4
[M+NH4]+ 338.14992 188.6
[M+K]+ 359.07926 173.4
[M+H-H2O]+ 303.11336 170.5
[M+HCOO]- 365.11430 198.8
[M+CH3COO]- 379.12995 203.4
[M+Na-2H]- 341.09077 177.8
[M]+ 320.11555 174.8
[M]- 320.11665 174.8
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

No patent data available for this compound.