CID 135615023

302918-21-4

Structural Information

Molecular Formula
C25H29BrN4O3
SMILES
CCCCCCCCOC1=CC=C(C=C1)C2=NNC(=C2)C(=O)N/N=C/C3=C(C=CC(=C3)Br)O
InChI
InChI=1S/C25H29BrN4O3/c1-2-3-4-5-6-7-14-33-21-11-8-18(9-12-21)22-16-23(29-28-22)25(32)30-27-17-19-15-20(26)10-13-24(19)31/h8-13,15-17,31H,2-7,14H2,1H3,(H,28,29)(H,30,32)/b27-17+
InChIKey
NRZQUBJJNGJQIW-WPWMEQJKSA-N
Compound name
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(4-octoxyphenyl)-1H-pyrazole-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

512.1423 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 513.14958 214.7
[M+Na]+ 535.13152 220.9
[M-H]- 511.13502 222.2
[M+NH4]+ 530.17612 222.6
[M+K]+ 551.10546 206.5
[M+H-H2O]+ 495.13956 209.2
[M+HCOO]- 557.14050 232.6
[M+CH3COO]- 571.15615 238.7
[M+Na-2H]- 533.11697 214.7
[M]+ 512.14175 235.1
[M]- 512.14285 235.1
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.