CID 3019432

83863-74-5

Structural Information

Molecular Formula
C8H9NO4
SMILES
CN1C=CC(=C1CC(=O)O)C(=O)O
InChI
InChI=1S/C8H9NO4/c1-9-3-2-5(8(12)13)6(9)4-7(10)11/h2-3H,4H2,1H3,(H,10,11)(H,12,13)
InChIKey
HCEANTQTOYOMSH-UHFFFAOYSA-N
Compound name
2-(carboxymethyl)-1-methylpyrrole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

15
Patents

183.05316 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 184.060436 136.1
[M+Na]+ 206.042378 144.6
[M-H]- 182.045884 136.4
[M+NH4]+ 201.086983 155.1
[M+K]+ 222.016318 143.1
[M+H-H2O]+ 166.050420 130.7
[M+HCOO]- 228.051361 156.6
[M+CH3COO]- 242.067011 176.4
[M+Na-2H]- 204.027826 137.8
[M]+ 183.05261142 136.9
[M]- 183.05370858 136.9
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.

Patent stripe

patents stripe