CID 13879654

Methyl 4-cyanobutanoate

Structural Information

Molecular Formula
C6H9NO2
SMILES
COC(=O)CCCC#N
InChI
InChI=1S/C6H9NO2/c1-9-6(8)4-2-3-5-7/h2-4H2,1H3
InChIKey
UKLXOVLDIFDCED-UHFFFAOYSA-N
Compound name
methyl 4-cyanobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

35
Patents

127.06333 Da
Monoisotopic Mass

0.4
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