CID 9644385

3-((3,4-di-me-phenoxy)me)n'-(1-(3(1h-tetraazol-1-yl)ph)ethylidene)benzohydrazide

Structural Information

Molecular Formula
C25H24N6O2
SMILES
CC1=C(C=C(C=C1)OCC2=CC(=CC=C2)C(=O)N/N=C(\C)/C3=CC(=CC=C3)N4C=NN=N4)C
InChI
InChI=1S/C25H24N6O2/c1-17-10-11-24(12-18(17)2)33-15-20-6-4-8-22(13-20)25(32)28-27-19(3)21-7-5-9-23(14-21)31-16-26-29-30-31/h4-14,16H,15H2,1-3H3,(H,28,32)/b27-19+
InChIKey
DPWAOTKQNHDYHV-ZXVVBBHZSA-N
Compound name
3-[(3,4-dimethylphenoxy)methyl]-N-[(E)-1-[3-(tetrazol-1-yl)phenyl]ethylideneamino]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

440.19608 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.203356 207.2
[M+Na]+ 463.185298 213.1
[M-H]- 439.188804 216.5
[M+NH4]+ 458.229903 211.9
[M+K]+ 479.159238 206.6
[M+H-H2O]+ 423.193340 193.3
[M+HCOO]- 485.194281 227.7
[M+CH3COO]- 499.209931 215.0
[M+Na-2H]- 461.170746 208.5
[M]+ 440.19553142 209.4
[M]- 440.19662858 209.4
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.