CID 39870823

4-chloro-5-nitro-1h-pyrrole-2-carboxylic acid

Structural Information

Molecular Formula
C5H3ClN2O4
SMILES
C1=C(NC(=C1Cl)[N+](=O)[O-])C(=O)O
InChI
InChI=1S/C5H3ClN2O4/c6-2-1-3(5(9)10)7-4(2)8(11)12/h1,7H,(H,9,10)
InChIKey
LUHFMJNZRSMDEI-UHFFFAOYSA-N
Compound name
4-chloro-5-nitro-1H-pyrrole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

189.97813 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.98541 132.7
[M+Na]+ 212.96735 141.5
[M-H]- 188.97085 133.0
[M+NH4]+ 208.01195 151.3
[M+K]+ 228.94129 134.3
[M+H-H2O]+ 172.97539 132.9
[M+HCOO]- 234.97633 151.1
[M+CH3COO]- 248.99198 167.7
[M+Na-2H]- 210.95280 138.1
[M]+ 189.97758 131.2
[M]- 189.97868 131.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

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No patent data available for this compound.