CID 5757040

1-(4-methylphenyl)ethanone n-phenylsemicarbazone

Structural Information

Molecular Formula
C16H17N3O
SMILES
CC1=CC=C(C=C1)/C(=N/NC(=O)NC2=CC=CC=C2)/C
InChI
InChI=1S/C16H17N3O/c1-12-8-10-14(11-9-12)13(2)18-19-16(20)17-15-6-4-3-5-7-15/h3-11H,1-2H3,(H2,17,19,20)/b18-13+
InChIKey
OOBSQOAYNWUUDX-QGOAFFKASA-N
Compound name
1-[(E)-1-(4-methylphenyl)ethylideneamino]-3-phenylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

267.13718 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.144456 162.7
[M+Na]+ 290.126398 167.4
[M-H]- 266.129904 170.5
[M+NH4]+ 285.171003 178.5
[M+K]+ 306.100338 164.2
[M+H-H2O]+ 250.134440 153.9
[M+HCOO]- 312.135381 189.6
[M+CH3COO]- 326.151031 206.7
[M+Na-2H]- 288.111846 168.1
[M]+ 267.13663142 161.1
[M]- 267.13772858 161.1
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

patents stripe