CID 54085118

Methyl 3-(4-cyanophenyl)prop-2-ynoate

Structural Information

Molecular Formula
C11H7NO2
SMILES
COC(=O)C#CC1=CC=C(C=C1)C#N
InChI
InChI=1S/C11H7NO2/c1-14-11(13)7-6-9-2-4-10(8-12)5-3-9/h2-5H,1H3
InChIKey
MPXFSOLUZRIVSN-UHFFFAOYSA-N
Compound name
methyl 3-(4-cyanophenyl)prop-2-ynoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

185.04768 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 186.05496 153.4
[M+Na]+ 208.03690 163.9
[M-H]- 184.04040 156.3
[M+NH4]+ 203.08150 166.4
[M+K]+ 224.01084 159.7
[M+H-H2O]+ 168.04494 138.9
[M+HCOO]- 230.04588 164.7
[M+CH3COO]- 244.06153 210.4
[M+Na-2H]- 206.02235 155.1
[M]+ 185.04713 146.0
[M]- 185.04823 146.0
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