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

4
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

literature stripe

Patent stripe

patents stripe