CID 502077

Schembl4990107

Structural Information

Molecular Formula
C21H18N2O3
SMILES
C1CC1N2C=C(C(=O)C3=C2C=C(C=C3)C4=CC5=C(CNC5)C=C4)C(=O)O
InChI
InChI=1S/C21H18N2O3/c24-20-17-6-3-13(12-1-2-14-9-22-10-15(14)7-12)8-19(17)23(16-4-5-16)11-18(20)21(25)26/h1-3,6-8,11,16,22H,4-5,9-10H2,(H,25,26)
InChIKey
KMBHNDQXCHIBAA-UHFFFAOYSA-N
Compound name
1-cyclopropyl-7-(2,3-dihydro-1H-isoindol-5-yl)-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

25
Patents

346.13174 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.13902 181.8
[M+Na]+ 369.12096 192.0
[M-H]- 345.12446 188.7
[M+NH4]+ 364.16556 189.9
[M+K]+ 385.09490 183.6
[M+H-H2O]+ 329.12900 173.7
[M+HCOO]- 391.12994 197.0
[M+CH3COO]- 405.14559 191.1
[M+Na-2H]- 367.10641 182.8
[M]+ 346.13119 182.7
[M]- 346.13229 182.7
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