CID 3078832

122910-81-0

Structural Information

Molecular Formula
C19H21F2N3O4
SMILES
CNCC1CN(CCO1)C2=C(C=C3C(=C2F)N(C=C(C3=O)C(=O)O)C4CC4)F
InChI
InChI=1S/C19H21F2N3O4/c1-22-7-11-8-23(4-5-28-11)17-14(20)6-12-16(15(17)21)24(10-2-3-10)9-13(18(12)25)19(26)27/h6,9-11,22H,2-5,7-8H2,1H3,(H,26,27)
InChIKey
NTBFOBUDTNNTGO-UHFFFAOYSA-N
Compound name
1-cyclopropyl-6,8-difluoro-7-[2-(methylaminomethyl)morpholin-4-yl]-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

7
Patents

393.15002 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.15730 193.3
[M+Na]+ 416.13924 202.8
[M-H]- 392.14274 198.5
[M+NH4]+ 411.18384 196.4
[M+K]+ 432.11318 196.7
[M+H-H2O]+ 376.14728 182.0
[M+HCOO]- 438.14822 205.5
[M+CH3COO]- 452.16387 226.1
[M+Na-2H]- 414.12469 192.4
[M]+ 393.14947 193.4
[M]- 393.15057 193.4
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