CID 3082745

3-[5-(aminomethyl)-2-bromo-4-(carboxymethyl)-1h-pyrrol-3-yl]propanoic acid

Structural Information

Molecular Formula
C10H13BrN2O4
SMILES
C(CC(=O)O)C1=C(NC(=C1CC(=O)O)CN)Br
InChI
InChI=1S/C10H13BrN2O4/c11-10-5(1-2-8(14)15)6(3-9(16)17)7(4-12)13-10/h13H,1-4,12H2,(H,14,15)(H,16,17)
InChIKey
KBACDURQNLFTOL-UHFFFAOYSA-N
Compound name
3-[5-(aminomethyl)-2-bromo-4-(carboxymethyl)-1H-pyrrol-3-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

3
Patents

304.00586 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.01314 160.6
[M+Na]+ 326.99508 170.2
[M-H]- 302.99858 161.4
[M+NH4]+ 322.03968 177.0
[M+K]+ 342.96902 157.6
[M+H-H2O]+ 287.00312 159.0
[M+HCOO]- 349.00406 176.7
[M+CH3COO]- 363.01971 195.7
[M+Na-2H]- 324.98053 160.3
[M]+ 304.00531 176.9
[M]- 304.00641 176.9
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

No patent data available for this compound.