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
1
Annotation Hits

0
References

18
Patents

183.05316 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 184.06044 136.1
[M+Na]+ 206.04238 144.6
[M-H]- 182.04588 136.4
[M+NH4]+ 201.08698 155.1
[M+K]+ 222.01632 143.1
[M+H-H2O]+ 166.05042 130.7
[M+HCOO]- 228.05136 156.6
[M+CH3COO]- 242.06701 176.4
[M+Na-2H]- 204.02783 137.8
[M]+ 183.05261 136.9
[M]- 183.05371 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