CID 545844

85363-04-8

Structural Information

Molecular Formula
C7H12N2O2
SMILES
CC(C)(C)OC(=O)NCC#N
InChI
InChI=1S/C7H12N2O2/c1-7(2,3)11-6(10)9-5-4-8/h5H2,1-3H3,(H,9,10)
InChIKey
SMZKPZXYDDZDJG-UHFFFAOYSA-N
Compound name
tert-butyl N-(cyanomethyl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

228
Patents

156.08987 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.09715 135.5
[M+Na]+ 179.07909 143.6
[M+NH4]+ 174.12369 138.7
[M+K]+ 195.05303 136.9
[M-H]- 155.08259 127.1
[M+Na-2H]- 177.06454 136.1
[M]+ 156.08932 133.1
[M]- 156.09042 133.1
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