CID 3694570

1,3-di-boc-2-(trifluoromethylsulfonyl)guanidine

Structural Information

Molecular Formula
C12H20F3N3O6S
SMILES
CC(C)(C)OC(=O)NC(=NS(=O)(=O)C(F)(F)F)NC(=O)OC(C)(C)C
InChI
InChI=1S/C12H20F3N3O6S/c1-10(2,3)23-8(19)16-7(17-9(20)24-11(4,5)6)18-25(21,22)12(13,14)15/h1-6H3,(H2,16,17,18,19,20)
InChIKey
GOQZIPJCBUYLIR-UHFFFAOYSA-N
Compound name
tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-(trifluoromethylsulfonyl)carbamimidoyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

953
Patents

391.10248 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.10976 179.4
[M+Na]+ 414.09170 183.2
[M-H]- 390.09520 193.6
[M+NH4]+ 409.13630 193.0
[M+K]+ 430.06564 183.8
[M+H-H2O]+ 374.09974 171.1
[M+HCOO]- 436.10068 195.1
[M+CH3COO]- 450.11633 219.8
[M+Na-2H]- 412.07715 183.4
[M]+ 391.10193 181.8
[M]- 391.10303 181.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe