CID 3066684

110871-85-7

Structural Information

Molecular Formula
C18H20F2N4O3
SMILES
CC1CN(CCN1)C2=C(C(=C3C(=C2F)N(C=C(C3=O)C(=O)O)C4CC4)N)F
InChI
InChI=1S/C18H20F2N4O3/c1-8-6-23(5-4-22-8)16-12(19)14(21)11-15(13(16)20)24(9-2-3-9)7-10(17(11)25)18(26)27/h7-9,22H,2-6,21H2,1H3,(H,26,27)
InChIKey
BJUDJYXQSBLEIA-UHFFFAOYSA-N
Compound name
5-amino-1-cyclopropyl-6,8-difluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

23
Patents

378.15036 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.157636 192.7
[M+Na]+ 401.139578 203.1
[M-H]- 377.143084 194.6
[M+NH4]+ 396.184183 195.8
[M+K]+ 417.113518 193.8
[M+H-H2O]+ 361.147620 182.1
[M+HCOO]- 423.148561 202.8
[M+CH3COO]- 437.164211 222.4
[M+Na-2H]- 399.125026 189.5
[M]+ 378.14981142 188.9
[M]- 378.15090858 188.9
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