CID 126956697

N-boc-n'-tfa-pyrazole-1-carboxamidine, 95%

Structural Information

Molecular Formula
C11H13F3N4O3
SMILES
CC(C)(C)OC(=O)/N=C(/NC(=O)C(F)(F)F)\N1C=CC=N1
InChI
InChI=1S/C11H13F3N4O3/c1-10(2,3)21-9(20)17-8(18-6-4-5-15-18)16-7(19)11(12,13)14/h4-6H,1-3H3,(H,16,17,19,20)
InChIKey
JLMUJVVPAITXSJ-UHFFFAOYSA-N
Compound name
tert-butyl (NZ)-N-[pyrazol-1-yl-[(2,2,2-trifluoroacetyl)amino]methylidene]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

306.09396 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.10124 164.6
[M+Na]+ 329.08318 171.0
[M-H]- 305.08668 163.5
[M+NH4]+ 324.12778 178.7
[M+K]+ 345.05712 170.6
[M+H-H2O]+ 289.09122 154.8
[M+HCOO]- 351.09216 182.3
[M+CH3COO]- 365.10781 204.7
[M+Na-2H]- 327.06863 167.9
[M]+ 306.09341 162.4
[M]- 306.09451 162.4
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