CID 12459362

142219-38-3

Structural Information

Molecular Formula
C8H9NO4
SMILES
COC(=O)C1=CC=CN1CC(=O)O
InChI
InChI=1S/C8H9NO4/c1-13-8(12)6-3-2-4-9(6)5-7(10)11/h2-4H,5H2,1H3,(H,10,11)
InChIKey
HPNKUJBGIMNIIE-UHFFFAOYSA-N
Compound name
2-(2-methoxycarbonylpyrrol-1-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

183.05316 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 184.060436 136.3
[M+Na]+ 206.042378 144.3
[M-H]- 182.045884 137.6
[M+NH4]+ 201.086983 155.8
[M+K]+ 222.016318 143.8
[M+H-H2O]+ 166.050420 130.3
[M+HCOO]- 228.051361 158.4
[M+CH3COO]- 242.067011 177.0
[M+Na-2H]- 204.027826 139.1
[M]+ 183.05261142 138.5
[M]- 183.05370858 138.5
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