CID 69211848

Methyl 2-(4-cyano-2-methylphenyl)acetate

Structural Information

Molecular Formula
C11H11NO2
SMILES
CC1=C(C=CC(=C1)C#N)CC(=O)OC
InChI
InChI=1S/C11H11NO2/c1-8-5-9(7-12)3-4-10(8)6-11(13)14-2/h3-5H,6H2,1-2H3
InChIKey
OOCYUQRXBQOERL-UHFFFAOYSA-N
Compound name
methyl 2-(4-cyano-2-methylphenyl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

30
Patents

189.07898 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.08626 140.6
[M+Na]+ 212.06820 151.1
[M-H]- 188.07170 144.3
[M+NH4]+ 207.11280 158.7
[M+K]+ 228.04214 148.5
[M+H-H2O]+ 172.07624 128.5
[M+HCOO]- 234.07718 160.7
[M+CH3COO]- 248.09283 196.1
[M+Na-2H]- 210.05365 144.9
[M]+ 189.07843 138.1
[M]- 189.07953 138.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe