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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	306.151136	168.1
[M+Na]+	328.133078	174.5
[M-H]-	304.136584	166.7
[M+NH4]+	323.177683	187.9
[M+K]+	344.107018	172.8
[M+H-H2O]+	288.141120	162.9
[M+HCOO]-	350.142061	178.5
[M+CH3COO]-	364.157711	199.0
[M+Na-2H]-	326.118526	169.4
[M]+	305.14331142	164.1
[M]-	305.14440858	164.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.