CID 673668

514800-99-8

Structural Information

Molecular Formula
C12H11N3O4
SMILES
COC1=C(C=C(C=C1)C=O)CN2C=C(C=N2)[N+](=O)[O-]
InChI
InChI=1S/C12H11N3O4/c1-19-12-3-2-9(8-16)4-10(12)6-14-7-11(5-13-14)15(17)18/h2-5,7-8H,6H2,1H3
InChIKey
XMSJDGSKTKNJLS-UHFFFAOYSA-N
Compound name
4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]benzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

261.07495 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.08223 155.7
[M+Na]+ 284.06417 164.1
[M-H]- 260.06767 160.7
[M+NH4]+ 279.10877 170.7
[M+K]+ 300.03811 157.4
[M+H-H2O]+ 244.07221 151.8
[M+HCOO]- 306.07315 180.5
[M+CH3COO]- 320.08880 189.3
[M+Na-2H]- 282.04962 162.1
[M]+ 261.07440 157.5
[M]- 261.07550 157.5
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

No patent data available for this compound.