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

46
Patents

209.02435 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 210.03163 142.1
[M+Na]+ 232.01357 153.9
[M-H]- 208.01707 145.9
[M+NH4]+ 227.05817 160.3
[M+K]+ 247.98751 149.6
[M+H-H2O]+ 192.02161 131.0
[M+HCOO]- 254.02255 158.4
[M+CH3COO]- 268.03820 196.8
[M+Na-2H]- 229.99902 146.5
[M]+ 209.02380 141.1
[M]- 209.02490 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