CID 9625074

303104-81-6

Structural Information

Molecular Formula
C23H28N4O2S
SMILES
CCCCCCCCOC1=CC=C(C=C1)C2=NNC(=C2)C(=O)N/N=C/C3=CC=CS3
InChI
InChI=1S/C23H28N4O2S/c1-2-3-4-5-6-7-14-29-19-12-10-18(11-13-19)21-16-22(26-25-21)23(28)27-24-17-20-9-8-15-30-20/h8-13,15-17H,2-7,14H2,1H3,(H,25,26)(H,27,28)/b24-17+
InChIKey
JIIROFVMDQCKJP-JJIBRWJFSA-N
Compound name
3-(4-octoxyphenyl)-N-[(E)-thiophen-2-ylmethylideneamino]-1H-pyrazole-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

424.1933 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.20058 202.3
[M+Na]+ 447.18252 207.8
[M-H]- 423.18602 209.9
[M+NH4]+ 442.22712 213.2
[M+K]+ 463.15646 201.3
[M+H-H2O]+ 407.19056 192.3
[M+HCOO]- 469.19150 222.5
[M+CH3COO]- 483.20715 227.1
[M+Na-2H]- 445.16797 200.4
[M]+ 424.19275 208.5
[M]- 424.19385 208.5
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.