CID 456921

2-(4-chlorophenyl)-5-methyl-1-(4-nitrophenyl)pyrrole

Structural Information

Molecular Formula
C17H13ClN2O2
SMILES
CC1=CC=C(N1C2=CC=C(C=C2)[N+](=O)[O-])C3=CC=C(C=C3)Cl
InChI
InChI=1S/C17H13ClN2O2/c1-12-2-11-17(13-3-5-14(18)6-4-13)19(12)15-7-9-16(10-8-15)20(21)22/h2-11H,1H3
InChIKey
KUXFSIFSZZCZOT-UHFFFAOYSA-N
Compound name
2-(4-chlorophenyl)-5-methyl-1-(4-nitrophenyl)pyrrole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

312.06656 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.07384 172.9
[M+Na]+ 335.05578 181.5
[M-H]- 311.05928 181.7
[M+NH4]+ 330.10038 187.7
[M+K]+ 351.02972 171.2
[M+H-H2O]+ 295.06382 169.0
[M+HCOO]- 357.06476 193.1
[M+CH3COO]- 371.08041 199.3
[M+Na-2H]- 333.04123 176.6
[M]+ 312.06601 174.1
[M]- 312.06711 174.1
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.