CID 3070844

1h-pyrazole-3-carboxamide, n-(2-(3,4-dimethoxyphenyl)ethyl)-5-methyl-4-nitro-

Structural Information

Molecular Formula
C15H18N4O5
SMILES
CC1=C(C(=NN1)C(=O)NCCC2=CC(=C(C=C2)OC)OC)[N+](=O)[O-]
InChI
InChI=1S/C15H18N4O5/c1-9-14(19(21)22)13(18-17-9)15(20)16-7-6-10-4-5-11(23-2)12(8-10)24-3/h4-5,8H,6-7H2,1-3H3,(H,16,20)(H,17,18)
InChIKey
MOWAKOOXXJGOBA-UHFFFAOYSA-N
Compound name
N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-4-nitro-1H-pyrazole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

334.12772 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.134996 174.6
[M+Na]+ 357.116938 180.5
[M-H]- 333.120444 178.2
[M+NH4]+ 352.161543 185.6
[M+K]+ 373.090878 173.4
[M+H-H2O]+ 317.124980 170.2
[M+HCOO]- 379.125921 197.0
[M+CH3COO]- 393.141571 204.0
[M+Na-2H]- 355.102386 178.3
[M]+ 334.12717142 175.9
[M]- 334.12826858 175.9
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.