CID 2801654

32570-23-3

Structural Information

Molecular Formula
C12H12N2O2
SMILES
CC1=CC=C(N1C2=CC(=CC=C2)[N+](=O)[O-])C
InChI
InChI=1S/C12H12N2O2/c1-9-6-7-10(2)13(9)11-4-3-5-12(8-11)14(15)16/h3-8H,1-2H3
InChIKey
KGSYQKFMWVMRRU-UHFFFAOYSA-N
Compound name
2,5-dimethyl-1-(3-nitrophenyl)pyrrole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

216.08987 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.09715 146.0
[M+Na]+ 239.07909 160.7
[M+NH4]+ 234.12369 154.7
[M+K]+ 255.05303 158.1
[M-H]- 215.08259 151.0
[M+Na-2H]- 237.06454 154.0
[M]+ 216.08932 149.5
[M]- 216.09042 149.5
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

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