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

13
Patents

216.08987 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.097146 146.4
[M+Na]+ 239.079088 155.0
[M-H]- 215.082594 152.8
[M+NH4]+ 234.123693 164.9
[M+K]+ 255.053028 148.0
[M+H-H2O]+ 199.087130 143.8
[M+HCOO]- 261.088071 172.0
[M+CH3COO]- 275.103721 183.4
[M+Na-2H]- 237.064536 152.2
[M]+ 216.08932142 145.9
[M]- 216.09041858 145.9
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

patents stripe