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]+ 268.14446 162.7
[M+Na]+ 290.12640 167.4
[M-H]- 266.12990 170.5
[M+NH4]+ 285.17100 178.5
[M+K]+ 306.10034 164.2
[M+H-H2O]+ 250.13444 153.9
[M+HCOO]- 312.13538 189.6
[M+CH3COO]- 326.15103 206.7
[M+Na-2H]- 288.11185 168.1
[M]+ 267.13663 161.1
[M]- 267.13773 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