CID 8893267

1-methyl-5-nitro-1h-pyrrole-2-carboxylic acid

Structural Information

Molecular Formula
C6H6N2O4
SMILES
CN1C(=CC=C1[N+](=O)[O-])C(=O)O
InChI
InChI=1S/C6H6N2O4/c1-7-4(6(9)10)2-3-5(7)8(11)12/h2-3H,1H3,(H,9,10)
InChIKey
FLRXGGRRZQMJJI-UHFFFAOYSA-N
Compound name
1-methyl-5-nitropyrrole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

11
Patents

170.03276 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.04004 131.2
[M+Na]+ 193.02198 141.9
[M+NH4]+ 188.06658 137.5
[M+K]+ 208.99592 143.1
[M-H]- 169.02548 131.3
[M+Na-2H]- 191.00743 134.6
[M]+ 170.03221 132.2
[M]- 170.03331 132.2
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

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