CID 17750360

Methyl 3-cyano-5-nitrobenzoate

Structural Information

Molecular Formula
C9H6N2O4
SMILES
COC(=O)C1=CC(=CC(=C1)C#N)[N+](=O)[O-]
InChI
InChI=1S/C9H6N2O4/c1-15-9(12)7-2-6(5-10)3-8(4-7)11(13)14/h2-4H,1H3
InChIKey
ZMVKXPKHCOWFDJ-UHFFFAOYSA-N
Compound name
methyl 3-cyano-5-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

206.03276 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.04004 146.3
[M+Na]+ 229.02198 156.0
[M-H]- 205.02548 149.9
[M+NH4]+ 224.06658 162.5
[M+K]+ 244.99592 150.7
[M+H-H2O]+ 189.03002 138.0
[M+HCOO]- 251.03096 167.6
[M+CH3COO]- 265.04661 191.7
[M+Na-2H]- 227.00743 151.7
[M]+ 206.03221 141.8
[M]- 206.03331 141.8
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