CID 5271910

3-(2-amino-4-ethyl-imidazol-1-yl)-4-(carboxyamino)benzoic acid

Structural Information

Molecular Formula
C13H14N4O4
SMILES
CCC1=CN(C(=N1)N)C2=C(C=CC(=C2)C(=O)O)NC(=O)O
InChI
InChI=1S/C13H14N4O4/c1-2-8-6-17(12(14)15-8)10-5-7(11(18)19)3-4-9(10)16-13(20)21/h3-6,16H,2H2,1H3,(H2,14,15)(H,18,19)(H,20,21)
InChIKey
CZCOUEFQUYEFSU-UHFFFAOYSA-N
Compound name
3-(2-amino-4-ethylimidazol-1-yl)-4-(carboxyamino)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

290.1015 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.10878 164.4
[M+Na]+ 313.09072 171.7
[M-H]- 289.09422 166.7
[M+NH4]+ 308.13532 176.8
[M+K]+ 329.06466 168.4
[M+H-H2O]+ 273.09876 156.2
[M+HCOO]- 335.09970 184.8
[M+CH3COO]- 349.11535 202.2
[M+Na-2H]- 311.07617 164.6
[M]+ 290.10095 163.3
[M]- 290.10205 163.3
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

No patent data available for this compound.