CID 135770474

Semicarbazide, 4-(p-octyloxyphenyl)-1-(2-pyrrolylmethylene)-

Structural Information

Molecular Formula
C20H28N4O2
SMILES
CCCCCCCCOC1=CC=C(C=C1)NC(=O)N/N=C/C2=CC=CN2
InChI
InChI=1S/C20H28N4O2/c1-2-3-4-5-6-7-15-26-19-12-10-17(11-13-19)23-20(25)24-22-16-18-9-8-14-21-18/h8-14,16,21H,2-7,15H2,1H3,(H2,23,24,25)/b22-16+
InChIKey
PDSVPCQJLMYEBO-CJLVFECKSA-N
Compound name
1-(4-octoxyphenyl)-3-[(E)-1H-pyrrol-2-ylmethylideneamino]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

356.22122 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.22850 190.4
[M+Na]+ 379.21044 197.9
[M+NH4]+ 374.25504 195.3
[M+K]+ 395.18438 192.5
[M-H]- 355.21394 193.3
[M+Na-2H]- 377.19589 195.4
[M]+ 356.22067 191.7
[M]- 356.22177 191.7
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.

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No patent data available for this compound.