CID 459968

116163-02-1

Structural Information

Molecular Formula
C19H24FN3O3
SMILES
CC1CN(CCN1)C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)C(C)(C)C)F
InChI
InChI=1S/C19H24FN3O3/c1-11-9-22(6-5-21-11)16-8-15-12(7-14(16)20)17(24)13(18(25)26)10-23(15)19(2,3)4/h7-8,10-11,21H,5-6,9H2,1-4H3,(H,25,26)
InChIKey
ZMTUMOZDZAJLFA-UHFFFAOYSA-N
Compound name
1-tert-butyl-6-fluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

6
Patents

361.18018 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.18746 189.7
[M+Na]+ 384.16940 197.5
[M-H]- 360.17290 189.4
[M+NH4]+ 379.21400 198.3
[M+K]+ 400.14334 191.4
[M+H-H2O]+ 344.17744 180.0
[M+HCOO]- 406.17838 197.7
[M+CH3COO]- 420.19403 214.6
[M+Na-2H]- 382.15485 189.3
[M]+ 361.17963 185.9
[M]- 361.18073 185.9
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