CID 11356202

Methyl 4-cyano-2-nitrobenzoate

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

0
References

79
Patents

206.03276 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.040036 146.3
[M+Na]+ 229.021978 156.0
[M-H]- 205.025484 149.9
[M+NH4]+ 224.066583 162.5
[M+K]+ 244.995918 150.7
[M+H-H2O]+ 189.030020 138.0
[M+HCOO]- 251.030961 167.6
[M+CH3COO]- 265.046611 191.7
[M+Na-2H]- 227.007426 151.7
[M]+ 206.03221142 141.8
[M]- 206.03330858 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