CID 45158926

1-{[(tert-butoxy)carbonyl]amino}-2,2-difluorocyclopropane-1-carboxylic acid

Structural Information

Molecular Formula
C9H13F2NO4
SMILES
CC(C)(C)OC(=O)NC1(CC1(F)F)C(=O)O
InChI
InChI=1S/C9H13F2NO4/c1-7(2,3)16-6(15)12-8(5(13)14)4-9(8,10)11/h4H2,1-3H3,(H,12,15)(H,13,14)
InChIKey
FLCKECWKJDRFQF-UHFFFAOYSA-N
Compound name
2,2-difluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

237.08127 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.08855 144.0
[M+Na]+ 260.07049 153.4
[M-H]- 236.07399 145.4
[M+NH4]+ 255.11509 160.0
[M+K]+ 276.04443 152.7
[M+H-H2O]+ 220.07853 140.3
[M+HCOO]- 282.07947 161.7
[M+CH3COO]- 296.09512 192.1
[M+Na-2H]- 258.05594 149.7
[M]+ 237.08072 146.7
[M]- 237.08182 146.7
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