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]+ 290.113536 164.8
[M+Na]+ 312.095478 174.1
[M-H]- 288.098984 170.2
[M+NH4]+ 307.140083 179.2
[M+K]+ 328.069418 166.9
[M+H-H2O]+ 272.103520 161.1
[M+HCOO]- 334.104461 188.8
[M+CH3COO]- 348.120111 197.7
[M+Na-2H]- 310.080926 168.8
[M]+ 289.10571142 168.1
[M]- 289.10680858 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.