CID 242169

Ethyl 4-nitropyrrole-2-carboxylate

Structural Information

Molecular Formula
C7H8N2O4
SMILES
CCOC(=O)C1=CC(=CN1)[N+](=O)[O-]
InChI
InChI=1S/C7H8N2O4/c1-2-13-7(10)6-3-5(4-8-6)9(11)12/h3-4,8H,2H2,1H3
InChIKey
PEORWHVRWXGKMS-UHFFFAOYSA-N
Compound name
ethyl 4-nitro-1H-pyrrole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

190
Patents

184.0484 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.05568 136.1
[M+Na]+ 207.03762 143.4
[M-H]- 183.04112 137.5
[M+NH4]+ 202.08222 154.8
[M+K]+ 223.01156 138.3
[M+H-H2O]+ 167.04566 134.7
[M+HCOO]- 229.04660 160.1
[M+CH3COO]- 243.06225 170.7
[M+Na-2H]- 205.02307 142.2
[M]+ 184.04785 135.0
[M]- 184.04895 135.0
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