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]+ 335.13500 174.6
[M+Na]+ 357.11694 180.5
[M-H]- 333.12044 178.2
[M+NH4]+ 352.16154 185.6
[M+K]+ 373.09088 173.4
[M+H-H2O]+ 317.12498 170.2
[M+HCOO]- 379.12592 197.0
[M+CH3COO]- 393.14157 204.0
[M+Na-2H]- 355.10239 178.3
[M]+ 334.12717 175.9
[M]- 334.12827 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.