CID 66545177

Methyl 2-cyano-5-methoxy-4-methylbenzoate

Structural Information

Molecular Formula
C11H11NO3
SMILES
CC1=CC(=C(C=C1OC)C(=O)OC)C#N
InChI
InChI=1S/C11H11NO3/c1-7-4-8(6-12)9(11(13)15-3)5-10(7)14-2/h4-5H,1-3H3
InChIKey
RKAGQNNBFLRZRZ-UHFFFAOYSA-N
Compound name
methyl 2-cyano-5-methoxy-4-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

205.0739 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 206.081176 142.0
[M+Na]+ 228.063118 153.1
[M-H]- 204.066624 146.1
[M+NH4]+ 223.107723 159.7
[M+K]+ 244.037058 151.4
[M+H-H2O]+ 188.071160 130.0
[M+HCOO]- 250.072101 162.3
[M+CH3COO]- 264.087751 199.1
[M+Na-2H]- 226.048566 145.8
[M]+ 205.07335142 141.2
[M]- 205.07444858 141.2
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