CID 70693

Tert-butyl cyanoacetate

Structural Information

Molecular Formula
C7H11NO2
SMILES
CC(C)(C)OC(=O)CC#N
InChI
InChI=1S/C7H11NO2/c1-7(2,3)10-6(9)4-5-8/h4H2,1-3H3
InChIKey
BFNYNEMRWHFIMR-UHFFFAOYSA-N
Compound name
tert-butyl 2-cyanoacetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

2464
Patents

141.07898 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 142.08626 130.4
[M+Na]+ 164.06820 139.6
[M-H]- 140.07170 131.7
[M+NH4]+ 159.11280 150.3
[M+K]+ 180.04214 140.1
[M+H-H2O]+ 124.07624 119.9
[M+HCOO]- 186.07718 148.9
[M+CH3COO]- 200.09283 187.2
[M+Na-2H]- 162.05365 136.2
[M]+ 141.07843 127.8
[M]- 141.07953 127.8
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