CID 21942517

327056-72-4

Structural Information

Molecular Formula
C9H6ClNO2
SMILES
COC(=O)C1=CC(=CC(=C1)C#N)Cl
InChI
InChI=1S/C9H6ClNO2/c1-13-9(12)7-2-6(5-11)3-8(10)4-7/h2-4H,1H3
InChIKey
JCOFSHLLQXPNDX-UHFFFAOYSA-N
Compound name
methyl 3-chloro-5-cyanobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

55
Patents

195.00871 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.015986 138.0
[M+Na]+ 217.997928 150.2
[M-H]- 194.001434 141.9
[M+NH4]+ 213.042533 156.7
[M+K]+ 233.971868 146.1
[M+H-H2O]+ 178.005970 127.1
[M+HCOO]- 240.006911 154.6
[M+CH3COO]- 254.022561 194.1
[M+Na-2H]- 215.983376 142.9
[M]+ 195.00816142 136.7
[M]- 195.00925858 136.7
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