CID 2736915

1-methyl-4-nitropyrrole-2-carboxylic acid

Structural Information

Molecular Formula
C6H6N2O4
SMILES
CN1C=C(C=C1C(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C6H6N2O4/c1-7-3-4(8(11)12)2-5(7)6(9)10/h2-3H,1H3,(H,9,10)
InChIKey
GEGNYFQOFWUIFG-UHFFFAOYSA-N
Compound name
1-methyl-4-nitropyrrole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

300
Patents

170.03276 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.04004 130.3
[M+Na]+ 193.02198 138.9
[M-H]- 169.02548 132.3
[M+NH4]+ 188.06658 149.8
[M+K]+ 208.99592 134.0
[M+H-H2O]+ 153.03002 129.4
[M+HCOO]- 215.03096 154.6
[M+CH3COO]- 229.04661 169.5
[M+Na-2H]- 191.00743 136.3
[M]+ 170.03221 129.3
[M]- 170.03331 129.3
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