CID 376891

Nsc658027

Structural Information

Molecular Formula
C20H21FN4O3
SMILES
CN1CCN(CC1CC#N)C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)C4CC4)F
InChI
InChI=1S/C20H21FN4O3/c1-23-6-7-24(10-13(23)4-5-22)18-9-17-14(8-16(18)21)19(26)15(20(27)28)11-25(17)12-2-3-12/h8-9,11-13H,2-4,6-7,10H2,1H3,(H,27,28)
InChIKey
XXITWLIIUOXLSG-UHFFFAOYSA-N
Compound name
7-[3-(cyanomethyl)-4-methylpiperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

384.15976 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.16704 190.6
[M+Na]+ 407.14898 205.7
[M-H]- 383.15248 194.4
[M+NH4]+ 402.19358 195.0
[M+K]+ 423.12292 193.8
[M+H-H2O]+ 367.15702 176.4
[M+HCOO]- 429.15796 200.9
[M+CH3COO]- 443.17361 198.1
[M+Na-2H]- 405.13443 189.9
[M]+ 384.15921 187.0
[M]- 384.16031 187.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.