CID 546603

1,3-di-boc-2-methylisothiourea

Structural Information

Molecular Formula
C12H22N2O4S
SMILES
CC(C)(C)OC(=O)NC(=NC(=O)OC(C)(C)C)SC
InChI
InChI=1S/C12H22N2O4S/c1-11(2,3)17-9(15)13-8(19-7)14-10(16)18-12(4,5)6/h1-7H3,(H,13,14,15,16)
InChIKey
UQJXXWHAJKRDKY-UHFFFAOYSA-N
Compound name
tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-methylsulfanylmethylidene]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

1781
Patents

290.13004 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.13732 169.5
[M+Na]+ 313.11926 173.8
[M-H]- 289.12276 170.9
[M+NH4]+ 308.16386 186.0
[M+K]+ 329.09320 174.2
[M+H-H2O]+ 273.12730 163.6
[M+HCOO]- 335.12824 184.9
[M+CH3COO]- 349.14389 203.8
[M+Na-2H]- 311.10471 170.4
[M]+ 290.12949 175.2
[M]- 290.13059 175.2
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