CID 12538237

Tert-butyl cyanoformate

Structural Information

Molecular Formula
C6H9NO2
SMILES
CC(C)(C)OC(=O)C#N
InChI
InChI=1S/C6H9NO2/c1-6(2,3)9-5(8)4-7/h1-3H3
InChIKey
QCVNMVPFJFEZRZ-UHFFFAOYSA-N
Compound name
tert-butyl cyanoformate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

42
Patents

127.06333 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 128.070606 126.3
[M+Na]+ 150.052548 135.9
[M-H]- 126.056054 127.8
[M+NH4]+ 145.097153 146.7
[M+K]+ 166.026488 136.6
[M+H-H2O]+ 110.060590 116.0
[M+HCOO]- 172.061531 145.1
[M+CH3COO]- 186.077181 184.5
[M+Na-2H]- 148.037996 132.6
[M]+ 127.06278142 123.4
[M]- 127.06387858 123.4
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