CID 118465

33369-45-8

Structural Information

Molecular Formula
C9H11NO4
SMILES
CC1=CN(C(=C1C(=O)O)CC(=O)O)C
InChI
InChI=1S/C9H11NO4/c1-5-4-10(2)6(3-7(11)12)8(5)9(13)14/h4H,3H2,1-2H3,(H,11,12)(H,13,14)
InChIKey
FASPXTNRUAOAGU-UHFFFAOYSA-N
Compound name
2-(carboxymethyl)-1,4-dimethylpyrrole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

53
Patents

197.0688 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.07608 139.8
[M+Na]+ 220.05802 148.8
[M-H]- 196.06152 140.4
[M+NH4]+ 215.10262 158.6
[M+K]+ 236.03196 147.1
[M+H-H2O]+ 180.06606 134.6
[M+HCOO]- 242.06700 160.0
[M+CH3COO]- 256.08265 180.7
[M+Na-2H]- 218.04347 140.4
[M]+ 197.06825 141.4
[M]- 197.06935 141.4
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