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 133.3
[M+Na]+ 194.01722 141.2
[M-H]- 170.02072 136.6
[M+NH4]+ 189.06182 152.0
[M+K]+ 209.99116 132.8
[M+H-H2O]+ 154.02526 136.4
[M+HCOO]- 216.02620 159.9
[M+CH3COO]- 230.04185 168.5
[M+Na-2H]- 192.00267 142.4
[M]+ 171.02745 130.6
[M]- 171.02855 130.7
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.