CID 150868

Pyrrole-2,3,5-tricarboxylic acid

Structural Information

Molecular Formula
C7H5NO6
SMILES
C1=C(NC(=C1C(=O)O)C(=O)O)C(=O)O
InChI
InChI=1S/C7H5NO6/c9-5(10)2-1-3(6(11)12)8-4(2)7(13)14/h1,8H,(H,9,10)(H,11,12)(H,13,14)
InChIKey
UGSAVTSXHXRENH-UHFFFAOYSA-N
Compound name
1H-pyrrole-2,3,5-tricarboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

55
References

149
Patents

199.01169 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.01897 136.7
[M+Na]+ 222.00091 144.3
[M-H]- 198.00441 134.4
[M+NH4]+ 217.04551 153.2
[M+K]+ 237.97485 142.6
[M+H-H2O]+ 182.00895 131.6
[M+HCOO]- 244.00989 154.1
[M+CH3COO]- 258.02554 173.5
[M+Na-2H]- 219.98636 136.9
[M]+ 199.01114 134.9
[M]- 199.01224 134.9
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