CID 5534197

634898-56-9

Structural Information

Molecular Formula
C22H23N5O4
SMILES
CC(C)COC1=CC=C(C=C1)C2=NNC(=C2)C(=O)N/N=C(\C)/C3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C22H23N5O4/c1-14(2)13-31-19-10-6-17(7-11-19)20-12-21(25-24-20)22(28)26-23-15(3)16-4-8-18(9-5-16)27(29)30/h4-12,14H,13H2,1-3H3,(H,24,25)(H,26,28)/b23-15+
InChIKey
KVOIMCHVHULQGT-HZHRSRAPSA-N
Compound name
3-[4-(2-methylpropoxy)phenyl]-N-[(E)-1-(4-nitrophenyl)ethylideneamino]-1H-pyrazole-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

421.17502 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.18230 198.2
[M+Na]+ 444.16424 200.2
[M-H]- 420.16774 205.5
[M+NH4]+ 439.20884 204.8
[M+K]+ 460.13818 192.2
[M+H-H2O]+ 404.17228 191.5
[M+HCOO]- 466.17322 220.0
[M+CH3COO]- 480.18887 225.0
[M+Na-2H]- 442.14969 200.4
[M]+ 421.17447 196.6
[M]- 421.17557 196.6
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.