CID 292547

2-cyano-4-methylpent-2-enoic acid

Structural Information

Molecular Formula
C7H9NO2
SMILES
CC(C)C=C(C#N)C(=O)O
InChI
InChI=1S/C7H9NO2/c1-5(2)3-6(4-8)7(9)10/h3,5H,1-2H3,(H,9,10)
InChIKey
JYFREZOLRUHBAQ-UHFFFAOYSA-N
Compound name
2-cyano-4-methylpent-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

285
Patents

139.06332 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 140.07060 130.9
[M+Na]+ 162.05254 139.2
[M-H]- 138.05604 130.7
[M+NH4]+ 157.09714 149.8
[M+K]+ 178.02648 138.6
[M+H-H2O]+ 122.06058 120.1
[M+HCOO]- 184.06152 147.8
[M+CH3COO]- 198.07717 185.9
[M+Na-2H]- 160.03799 133.3
[M]+ 139.06277 125.3
[M]- 139.06387 125.3
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