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]+ 172.03528 134.7
[M+Na]+ 194.01722 146.7
[M+NH4]+ 189.06182 141.7
[M+K]+ 209.99116 149.2
[M-H]- 170.02072 137.3
[M+Na-2H]- 192.00267 138.8
[M]+ 171.02745 136.7
[M]- 171.02855 136.7
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.