CID 456924

Akos000285943

Structural Information

Molecular Formula
C17H14N2O2
SMILES
CC1=CC=C(N1C2=CC=C(C=C2)[N+](=O)[O-])C3=CC=CC=C3
InChI
InChI=1S/C17H14N2O2/c1-13-7-12-17(14-5-3-2-4-6-14)18(13)15-8-10-16(11-9-15)19(20)21/h2-12H,1H3
InChIKey
HJDMPOPCMPKYDN-UHFFFAOYSA-N
Compound name
2-methyl-1-(4-nitrophenyl)-5-phenylpyrrole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

278.10553 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.11281 163.8
[M+Na]+ 301.09475 171.1
[M-H]- 277.09825 172.9
[M+NH4]+ 296.13935 179.0
[M+K]+ 317.06869 162.3
[M+H-H2O]+ 261.10279 159.3
[M+HCOO]- 323.10373 188.9
[M+CH3COO]- 337.11938 194.5
[M+Na-2H]- 299.08020 169.1
[M]+ 278.10498 162.4
[M]- 278.10608 162.4
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.