CID 19788121

Methyl 2-formyl-5-nitrobenzoate

Structural Information

Molecular Formula
C9H7NO5
SMILES
COC(=O)C1=C(C=CC(=C1)[N+](=O)[O-])C=O
InChI
InChI=1S/C9H7NO5/c1-15-9(12)8-4-7(10(13)14)3-2-6(8)5-11/h2-5H,1H3
InChIKey
DPABNAAJVWBNAT-UHFFFAOYSA-N
Compound name
methyl 2-formyl-5-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

209.03242 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 210.039696 139.4
[M+Na]+ 232.021638 147.6
[M-H]- 208.025144 143.8
[M+NH4]+ 227.066243 157.5
[M+K]+ 247.995578 142.9
[M+H-H2O]+ 192.029680 138.2
[M+HCOO]- 254.030621 165.2
[M+CH3COO]- 268.046271 179.1
[M+Na-2H]- 230.007086 146.2
[M]+ 209.03187142 141.1
[M]- 209.03296858 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

literature stripe

Patent stripe

patents stripe