CID 9589546

Semicarbazide, 4-(p-octyloxyphenyl)-1-((1-methyl-2-pyrrolyl)methylene)-

Structural Information

Molecular Formula
C21H30N4O2
SMILES
CCCCCCCCOC1=CC=C(C=C1)NC(=O)N/N=C/C2=CC=CN2C
InChI
InChI=1S/C21H30N4O2/c1-3-4-5-6-7-8-16-27-20-13-11-18(12-14-20)23-21(26)24-22-17-19-10-9-15-25(19)2/h9-15,17H,3-8,16H2,1-2H3,(H2,23,24,26)/b22-17+
InChIKey
MRPINISLXSOSHA-OQKWZONESA-N
Compound name
1-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-3-(4-octoxyphenyl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

370.23688 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.24416 192.1
[M+Na]+ 393.22610 195.3
[M-H]- 369.22960 197.9
[M+NH4]+ 388.27070 204.5
[M+K]+ 409.20004 191.2
[M+H-H2O]+ 353.23414 181.6
[M+HCOO]- 415.23508 218.0
[M+CH3COO]- 429.25073 226.6
[M+Na-2H]- 391.21155 193.5
[M]+ 370.23633 195.9
[M]- 370.23743 195.9
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.