CID 168436377

2696257-67-5

Structural Information

Molecular Formula
C14H21F2NO4
SMILES
CC(C)(C)OC(=O)N1C[C@H]2CC(CC[C@]2(C1)C(=O)O)(F)F
InChI
InChI=1S/C14H21F2NO4/c1-12(2,3)21-11(20)17-7-9-6-14(15,16)5-4-13(9,8-17)10(18)19/h9H,4-8H2,1-3H3,(H,18,19)/t9-,13-/m1/s1
InChIKey
ZYHVYMFHWZQITD-NOZJJQNGSA-N
Compound name
(3aS,7aS)-6,6-difluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,5,7,7a-hexahydroisoindole-3a-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

305.14386 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.15114 168.1
[M+Na]+ 328.13308 174.5
[M-H]- 304.13658 166.7
[M+NH4]+ 323.17768 187.9
[M+K]+ 344.10702 172.8
[M+H-H2O]+ 288.14112 162.9
[M+HCOO]- 350.14206 178.5
[M+CH3COO]- 364.15771 199.0
[M+Na-2H]- 326.11853 169.4
[M]+ 305.14331 164.1
[M]- 305.14441 164.1
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

No patent data available for this compound.