CID 53487653

2-{[(tert-butoxy)carbonyl]amino}-2-[1-(trifluoromethyl)cyclopropyl]acetic acid

Structural Information

Molecular Formula
C11H16F3NO4
SMILES
CC(C)(C)OC(=O)NC(C(=O)O)C1(CC1)C(F)(F)F
InChI
InChI=1S/C11H16F3NO4/c1-9(2,3)19-8(18)15-6(7(16)17)10(4-5-10)11(12,13)14/h6H,4-5H2,1-3H3,(H,15,18)(H,16,17)
InChIKey
SHCPATAWOPVBQH-UHFFFAOYSA-N
Compound name
2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[1-(trifluoromethyl)cyclopropyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

283.10315 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.11043 152.3
[M+Na]+ 306.09237 159.5
[M-H]- 282.09587 151.7
[M+NH4]+ 301.13697 164.4
[M+K]+ 322.06631 158.1
[M+H-H2O]+ 266.10041 146.5
[M+HCOO]- 328.10135 166.5
[M+CH3COO]- 342.11700 200.1
[M+Na-2H]- 304.07782 155.9
[M]+ 283.10260 152.4
[M]- 283.10370 152.4
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