CID 84444

Propyl cyanoacetate

Structural Information

Molecular Formula
C6H9NO2
SMILES
CCCOC(=O)CC#N
InChI
InChI=1S/C6H9NO2/c1-2-5-9-6(8)3-4-7/h2-3,5H2,1H3
InChIKey
NLFIMXLLXGTDME-UHFFFAOYSA-N
Compound name
propyl 2-cyanoacetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

559
Patents

127.06333 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 128.070606 123.1
[M+Na]+ 150.052548 132.3
[M-H]- 126.056054 124.1
[M+NH4]+ 145.097153 143.3
[M+K]+ 166.026488 132.5
[M+H-H2O]+ 110.060590 112.1
[M+HCOO]- 172.061531 143.3
[M+CH3COO]- 186.077181 184.9
[M+Na-2H]- 148.037996 129.1
[M]+ 127.06278142 120.8
[M]- 127.06387858 120.8
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