CID 353030

Methyl 1-cyanocyclopropane-1-carboxylate

Structural Information

Molecular Formula
C6H7NO2
SMILES
COC(=O)C1(CC1)C#N
InChI
InChI=1S/C6H7NO2/c1-9-5(8)6(4-7)2-3-6/h2-3H2,1H3
InChIKey
QNQYMXXUAFDGIQ-UHFFFAOYSA-N
Compound name
methyl 1-cyanocyclopropane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

35
Patents

125.047676 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 126.05495 122.7
[M+Na]+ 148.03689 138.7
[M-H]- 124.04040 129.8
[M+NH4]+ 143.08150 142.0
[M+K]+ 164.01083 134.8
[M+H-H2O]+ 108.04494 114.9
[M+HCOO]- 170.04588 144.7
[M+CH3COO]- 184.06153 186.2
[M+Na-2H]- 146.02234 131.7
[M]+ 125.04713 123.8
[M]- 125.04822 123.8
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