CID 12034150

Schembl5550927

Structural Information

Molecular Formula
C15H17N3O3
SMILES
C1CC1N2C=C(C(=O)C3=C2C=C(C=C3)NCCN)C(=O)O
InChI
InChI=1S/C15H17N3O3/c16-5-6-17-9-1-4-11-13(7-9)18(10-2-3-10)8-12(14(11)19)15(20)21/h1,4,7-8,10,17H,2-3,5-6,16H2,(H,20,21)
InChIKey
DBGMEJFQBGDQRH-UHFFFAOYSA-N
Compound name
7-(2-aminoethylamino)-1-cyclopropyl-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

287.12698 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.134256 163.3
[M+Na]+ 310.116198 173.0
[M-H]- 286.119704 169.0
[M+NH4]+ 305.160803 172.9
[M+K]+ 326.090138 166.8
[M+H-H2O]+ 270.124240 155.9
[M+HCOO]- 332.125181 184.7
[M+CH3COO]- 346.140831 207.9
[M+Na-2H]- 308.101646 167.5
[M]+ 287.12643142 165.6
[M]- 287.12752858 165.6
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