CID 506047

Chembl76650

Structural Information

Molecular Formula
C13H17N5O3
SMILES
C1CC(=O)N(C1CN)C2=C(C=C(C=C2)C(=O)O)N=C(N)N
InChI
InChI=1S/C13H17N5O3/c14-6-8-2-4-11(19)18(8)10-3-1-7(12(20)21)5-9(10)17-13(15)16/h1,3,5,8H,2,4,6,14H2,(H,20,21)(H4,15,16,17)
InChIKey
ROPICVPBPAQLRK-UHFFFAOYSA-N
Compound name
4-[2-(aminomethyl)-5-oxopyrrolidin-1-yl]-3-(diaminomethylideneamino)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

291.13315 Da
Monoisotopic Mass

-3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.14043 165.0
[M+Na]+ 314.12237 170.0
[M-H]- 290.12587 169.5
[M+NH4]+ 309.16697 178.8
[M+K]+ 330.09631 167.2
[M+H-H2O]+ 274.13041 156.6
[M+HCOO]- 336.13135 187.6
[M+CH3COO]- 350.14700 211.6
[M+Na-2H]- 312.10782 163.2
[M]+ 291.13260 158.8
[M]- 291.13370 158.8
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