CID 72993581

2-{[(tert-butoxy)carbonyl]amino}-5,5-difluorohexanoic acid

Structural Information

Molecular Formula
C11H19F2NO4
SMILES
CC(C)(C)OC(=O)NC(CCC(C)(F)F)C(=O)O
InChI
InChI=1S/C11H19F2NO4/c1-10(2,3)18-9(17)14-7(8(15)16)5-6-11(4,12)13/h7H,5-6H2,1-4H3,(H,14,17)(H,15,16)
InChIKey
XUUGMBMDWZRWJV-UHFFFAOYSA-N
Compound name
5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

267.1282 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.13548 158.6
[M+Na]+ 290.11742 163.4
[M-H]- 266.12092 154.7
[M+NH4]+ 285.16202 174.2
[M+K]+ 306.09136 163.4
[M+H-H2O]+ 250.12546 152.4
[M+HCOO]- 312.12640 173.6
[M+CH3COO]- 326.14205 197.5
[M+Na-2H]- 288.10287 160.1
[M]+ 267.12765 157.8
[M]- 267.12875 157.8
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