CID 502078

Schembl5001686

Structural Information

Molecular Formula
C22H20N2O4
SMILES
COC1=C(C=CC2=C1N(C=C(C2=O)C(=O)O)C3CC3)C4=CC5=C(CNC5)C=C4
InChI
InChI=1S/C22H20N2O4/c1-28-21-16(12-2-3-13-9-23-10-14(13)8-12)6-7-17-19(21)24(15-4-5-15)11-18(20(17)25)22(26)27/h2-3,6-8,11,15,23H,4-5,9-10H2,1H3,(H,26,27)
InChIKey
IBGWUWYVISOKHY-UHFFFAOYSA-N
Compound name
1-cyclopropyl-7-(2,3-dihydro-1H-isoindol-5-yl)-8-methoxy-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

28
Patents

376.1423 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.14958 189.7
[M+Na]+ 399.13152 200.0
[M-H]- 375.13502 196.8
[M+NH4]+ 394.17612 196.8
[M+K]+ 415.10546 192.0
[M+H-H2O]+ 359.13956 181.6
[M+HCOO]- 421.14050 204.6
[M+CH3COO]- 435.15615 198.6
[M+Na-2H]- 397.11697 189.6
[M]+ 376.14175 192.7
[M]- 376.14285 192.7
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