CID 7016560

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

Structural Information

Molecular Formula
C5H4N2O4
SMILES
C1=C(NC=C1[N+](=O)[O-])C(=O)O
InChI
InChI=1S/C5H4N2O4/c8-5(9)4-1-3(2-6-4)7(10)11/h1-2,6H,(H,8,9)
InChIKey
SNWGRRCTCGASCN-UHFFFAOYSA-N
Compound name
4-nitro-1H-pyrrole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

161
Patents

156.0171 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.02438 126.3
[M+Na]+ 179.00632 134.0
[M-H]- 155.00982 126.7
[M+NH4]+ 174.05092 145.3
[M+K]+ 194.98026 128.4
[M+H-H2O]+ 139.01436 125.4
[M+HCOO]- 201.01530 149.4
[M+CH3COO]- 215.03095 162.5
[M+Na-2H]- 176.99177 133.0
[M]+ 156.01655 122.7
[M]- 156.01765 122.7
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