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

48
Patents

195.00871 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.01599 138.0
[M+Na]+ 217.99793 150.2
[M-H]- 194.00143 141.9
[M+NH4]+ 213.04253 156.7
[M+K]+ 233.97187 146.1
[M+H-H2O]+ 178.00597 127.1
[M+HCOO]- 240.00691 154.6
[M+CH3COO]- 254.02256 194.1
[M+Na-2H]- 215.98338 142.9
[M]+ 195.00816 136.7
[M]- 195.00926 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