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: 1
Patents: 261.07495 Da
Monoisotopic Mass: 1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	262.082226	155.7
[M+Na]+	284.064168	164.1
[M-H]-	260.067674	160.7
[M+NH4]+	279.108773	170.7
[M+K]+	300.038108	157.4
[M+H-H2O]+	244.072210	151.8
[M+HCOO]-	306.073151	180.5
[M+CH3COO]-	320.088801	189.3
[M+Na-2H]-	282.049616	162.1
[M]+	261.07440142	157.5
[M]-	261.07549858	157.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe