CID 10964510

Propanoic acid, 2-cyano-2-methyl-, methyl ester

Structural Information

Molecular Formula
C6H9NO2
SMILES
CC(C)(C#N)C(=O)OC
InChI
InChI=1S/C6H9NO2/c1-6(2,4-7)5(8)9-3/h1-3H3
InChIKey
TZPHOIMASXVLQZ-UHFFFAOYSA-N
Compound name
methyl 2-cyano-2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

109
Patents

127.06333 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 128.07061 126.0
[M+Na]+ 150.05255 135.5
[M-H]- 126.05605 127.4
[M+NH4]+ 145.09715 146.3
[M+K]+ 166.02649 136.2
[M+H-H2O]+ 110.06059 115.6
[M+HCOO]- 172.06153 144.8
[M+CH3COO]- 186.07718 185.1
[M+Na-2H]- 148.03800 132.3
[M]+ 127.06278 123.2
[M]- 127.06388 123.2
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