CID 261887

Methyl 4-nitro-1h-pyrrole-2-carboxylate

Structural Information

Molecular Formula
C6H6N2O4
SMILES
COC(=O)C1=CC(=CN1)[N+](=O)[O-]
InChI
InChI=1S/C6H6N2O4/c1-12-6(9)5-2-4(3-7-5)8(10)11/h2-3,7H,1H3
InChIKey
BRZNAATZQZPGBQ-UHFFFAOYSA-N
Compound name
methyl 4-nitro-1H-pyrrole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

92
Patents

170.03276 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.040036 131.2
[M+Na]+ 193.021978 139.0
[M-H]- 169.025484 132.9
[M+NH4]+ 188.066583 150.5
[M+K]+ 208.995918 134.2
[M+H-H2O]+ 153.030020 130.0
[M+HCOO]- 215.030961 155.6
[M+CH3COO]- 229.046611 167.6
[M+Na-2H]- 191.007426 137.8
[M]+ 170.03221142 129.8
[M]- 170.03330858 129.8
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