CID 470441

Chembl101543

Structural Information

Molecular Formula
C12H11ClN2O3
SMILES
CN1C=C(C(=C1)[N+](=O)[O-])C2=C(C=C(C=C2)OC)Cl
InChI
InChI=1S/C12H11ClN2O3/c1-14-6-10(12(7-14)15(16)17)9-4-3-8(18-2)5-11(9)13/h3-7H,1-2H3
InChIKey
VCKOZFRVDJJXOS-UHFFFAOYSA-N
Compound name
3-(2-chloro-4-methoxyphenyl)-1-methyl-4-nitropyrrole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

266.0458 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.05308 157.7
[M+Na]+ 289.03502 167.4
[M-H]- 265.03852 163.9
[M+NH4]+ 284.07962 175.1
[M+K]+ 305.00896 159.3
[M+H-H2O]+ 249.04306 155.7
[M+HCOO]- 311.04400 178.7
[M+CH3COO]- 325.05965 190.4
[M+Na-2H]- 287.02047 162.2
[M]+ 266.04525 161.0
[M]- 266.04635 161.0
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.