CID 3015642

Tert-butyl hydrogen carbonate

Structural Information

Molecular Formula

C₅H₁₀O₃

SMILES

CC(C)(C)OC(=O)O

InChI

InChI=1S/C5H10O3/c1-5(2,3)8-4(6)7/h1-3H3,(H,6,7)

InChIKey

XKXIQBVKMABYQJ-UHFFFAOYSA-N

Compound name

tert-butyl hydrogen carbonate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 33310
Patents: 118.062996 Da
Monoisotopic Mass: 1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	119.070272	122.3
[M+Na]+	141.052214	130.2
[M-H]-	117.055720	121.9
[M+NH4]+	136.096819	144.5
[M+K]+	157.026154	131.1
[M+H-H2O]+	101.060256	119.0
[M+HCOO]-	163.061197	143.4
[M+CH3COO]-	177.076847	166.2
[M+Na-2H]-	139.037662	129.0
[M]+	118.06244742	123.7
[M]-	118.06354458	123.7

Literature stripe

literature stripe

Patent stripe

patents stripe