CID 139533037

2375020-13-4

Structural Information

Molecular Formula
C12H11F5N2O2
SMILES
CCOC(=O)CN1C2=C([C@H]3C[C@H]3C2(F)F)C(=N1)C(F)(F)F
InChI
InChI=1S/C12H11F5N2O2/c1-2-21-7(20)4-19-10-8(9(18-19)12(15,16)17)5-3-6(5)11(10,13)14/h5-6H,2-4H2,1H3/t5-,6+/m0/s1
InChIKey
NZFDBBDMUNNDPA-NTSWFWBYSA-N
Compound name
ethyl 2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

29
Patents

310.07407 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.08135 162.7
[M+Na]+ 333.06329 176.2
[M-H]- 309.06679 160.9
[M+NH4]+ 328.10789 178.0
[M+K]+ 349.03723 170.3
[M+H-H2O]+ 293.07133 154.2
[M+HCOO]- 355.07227 175.4
[M+CH3COO]- 369.08792 207.0
[M+Na-2H]- 331.04874 163.6
[M]+ 310.07352 164.3
[M]- 310.07462 164.3
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