CID 10780677

Schembl6955968

Structural Information

Molecular Formula
C15H15FN4O2
SMILES
CCN1C2=C(C=CC(=N2)F)N(C(=O)C3=C1N=CC(=C3)CO)C
InChI
InChI=1S/C15H15FN4O2/c1-3-20-13-10(6-9(8-21)7-17-13)15(22)19(2)11-4-5-12(16)18-14(11)20/h4-7,21H,3,8H2,1-2H3
InChIKey
SLOASJKAYJUDKA-UHFFFAOYSA-N
Compound name
2-ethyl-5-fluoro-13-(hydroxymethyl)-9-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

302.1179 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.12518 169.2
[M+Na]+ 325.10712 180.4
[M-H]- 301.11062 169.4
[M+NH4]+ 320.15172 180.7
[M+K]+ 341.08106 178.8
[M+H-H2O]+ 285.11516 158.9
[M+HCOO]- 347.11610 182.5
[M+CH3COO]- 361.13175 179.1
[M+Na-2H]- 323.09257 173.8
[M]+ 302.11735 168.1
[M]- 302.11845 168.1
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