CID 3087674

115550-36-2

Structural Information

Molecular Formula
C16H17FN4O4
SMILES
CN1COC2=C3N1C=C(C(=O)C3=CC(=C2N4CCNCC4)F)C(=O)O
InChI
InChI=1S/C16H17FN4O4/c1-19-8-25-15-12-9(14(22)10(16(23)24)7-21(12)19)6-11(17)13(15)20-4-2-18-3-5-20/h6-7,18H,2-5,8H2,1H3,(H,23,24)
InChIKey
ULOAYODKFGPGKM-UHFFFAOYSA-N
Compound name
7-fluoro-2-methyl-10-oxo-6-piperazin-1-yl-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

348.12338 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.13066 184.1
[M+Na]+ 371.11260 191.9
[M-H]- 347.11610 182.9
[M+NH4]+ 366.15720 191.0
[M+K]+ 387.08654 186.9
[M+H-H2O]+ 331.12064 172.5
[M+HCOO]- 393.12158 189.3
[M+CH3COO]- 407.13723 191.0
[M+Na-2H]- 369.09805 185.8
[M]+ 348.12283 180.2
[M]- 348.12393 180.2
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

patents stripe