CID 506046

Chembl57426

Structural Information

Molecular Formula
C13H16N4O4
SMILES
C1CC(=O)N(C1CO)C2=C(C=C(C=C2)C(=O)O)N=C(N)N
InChI
InChI=1S/C13H16N4O4/c14-13(15)16-9-5-7(12(20)21)1-3-10(9)17-8(6-18)2-4-11(17)19/h1,3,5,8,18H,2,4,6H2,(H,20,21)(H4,14,15,16)
InChIKey
JKEFEWCCNRASGF-UHFFFAOYSA-N
Compound name
3-(diaminomethylideneamino)-4-[2-(hydroxymethyl)-5-oxopyrrolidin-1-yl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

2
Patents

292.11716 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.12444 164.5
[M+Na]+ 315.10638 169.7
[M-H]- 291.10988 168.1
[M+NH4]+ 310.15098 178.1
[M+K]+ 331.08032 167.0
[M+H-H2O]+ 275.11442 156.6
[M+HCOO]- 337.11536 185.4
[M+CH3COO]- 351.13101 206.7
[M+Na-2H]- 313.09183 162.8
[M]+ 292.11661 159.5
[M]- 292.11771 159.5
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