CID 230371

5-methoxy-2-nitrobenzaldehyde

Structural Information

Molecular Formula
C8H7NO4
SMILES
COC1=CC(=C(C=C1)[N+](=O)[O-])C=O
InChI
InChI=1S/C8H7NO4/c1-13-7-2-3-8(9(11)12)6(4-7)5-10/h2-5H,1H3
InChIKey
BNTDDWPHSMILHQ-UHFFFAOYSA-N
Compound name
5-methoxy-2-nitrobenzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

400
Patents

181.0375 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.04478 133.2
[M+Na]+ 204.02672 141.9
[M-H]- 180.03022 137.6
[M+NH4]+ 199.07132 152.6
[M+K]+ 220.00066 136.9
[M+H-H2O]+ 164.03476 132.2
[M+HCOO]- 226.03570 159.9
[M+CH3COO]- 240.05135 174.9
[M+Na-2H]- 202.01217 141.5
[M]+ 181.03695 134.6
[M]- 181.03805 134.6
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