CID 673667

3-[(3,5-dimethyl-4-nitro-1h-pyrazol-1-yl)methyl]-4-methoxybenzaldehyde

Structural Information

Molecular Formula
C14H15N3O4
SMILES
CC1=C(C(=NN1CC2=C(C=CC(=C2)C=O)OC)C)[N+](=O)[O-]
InChI
InChI=1S/C14H15N3O4/c1-9-14(17(19)20)10(2)16(15-9)7-12-6-11(8-18)4-5-13(12)21-3/h4-6,8H,7H2,1-3H3
InChIKey
LGQORZMQGBSBIF-UHFFFAOYSA-N
Compound name
3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxybenzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

289.10626 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.11354 164.8
[M+Na]+ 312.09548 174.1
[M-H]- 288.09898 170.2
[M+NH4]+ 307.14008 179.2
[M+K]+ 328.06942 166.9
[M+H-H2O]+ 272.10352 161.1
[M+HCOO]- 334.10446 188.8
[M+CH3COO]- 348.12011 197.7
[M+Na-2H]- 310.08093 168.8
[M]+ 289.10571 168.1
[M]- 289.10681 168.1
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.