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 186.4
[M+Na]+ 379.21044 188.7
[M-H]- 355.21394 190.6
[M+NH4]+ 374.25504 198.3
[M+K]+ 395.18438 184.0
[M+H-H2O]+ 339.21848 176.1
[M+HCOO]- 401.21942 211.2
[M+CH3COO]- 415.23507 220.0
[M+Na-2H]- 377.19589 188.7
[M]+ 356.22067 187.6
[M]- 356.22177 187.6
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.