CID 100593

2-methyl-1,4-dinitropyrrole

Structural Information

Molecular Formula
C5H5N3O4
SMILES
CC1=CC(=CN1[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C5H5N3O4/c1-4-2-5(7(9)10)3-6(4)8(11)12/h2-3H,1H3
InChIKey
CAMLSTGUJYUCDX-UHFFFAOYSA-N
Compound name
2-methyl-1,4-dinitropyrrole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

0
Patents

171.028 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 172.035276 133.3
[M+Na]+ 194.017218 141.2
[M-H]- 170.020724 136.6
[M+NH4]+ 189.061823 152.0
[M+K]+ 209.991158 132.8
[M+H-H2O]+ 154.025260 136.4
[M+HCOO]- 216.026201 159.9
[M+CH3COO]- 230.041851 168.5
[M+Na-2H]- 192.002666 142.4
[M]+ 171.02745142 130.6
[M]- 171.02854858 130.6
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.