CID 16394985

Methyl 4-chloro-3-(cyanomethyl)benzoate

Structural Information

Molecular Formula
C10H8ClNO2
SMILES
COC(=O)C1=CC(=C(C=C1)Cl)CC#N
InChI
InChI=1S/C10H8ClNO2/c1-14-10(13)8-2-3-9(11)7(6-8)4-5-12/h2-3,6H,4H2,1H3
InChIKey
BCVKNCFKAFOXOI-UHFFFAOYSA-N
Compound name
methyl 4-chloro-3-(cyanomethyl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

51
Patents

209.02435 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 210.031626 142.1
[M+Na]+ 232.013568 153.9
[M-H]- 208.017074 145.9
[M+NH4]+ 227.058173 160.3
[M+K]+ 247.987508 149.6
[M+H-H2O]+ 192.021610 131.0
[M+HCOO]- 254.022551 158.4
[M+CH3COO]- 268.038201 196.8
[M+Na-2H]- 229.999016 146.5
[M]+ 209.02380142 141.1
[M]- 209.02489858 141.1
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