CID 199926

5-cyanopentanoic acid

Structural Information

Molecular Formula
C6H9NO2
SMILES
C(CCC(=O)O)CC#N
InChI
InChI=1S/C6H9NO2/c7-5-3-1-2-4-6(8)9/h1-4H2,(H,8,9)
InChIKey
SKUPALMUTWEAPI-UHFFFAOYSA-N
Compound name
5-cyanopentanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1341
Patents

127.06333 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 128.070606 124.5
[M+Na]+ 150.052548 133.2
[M-H]- 126.056054 124.3
[M+NH4]+ 145.097153 144.0
[M+K]+ 166.026488 132.7
[M+H-H2O]+ 110.060590 113.7
[M+HCOO]- 172.061531 143.4
[M+CH3COO]- 186.077181 183.0
[M+Na-2H]- 148.037996 129.9
[M]+ 127.06278142 120.5
[M]- 127.06387858 120.5
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