CID 57215421

P-hydroxymesocarb

Structural Information

Molecular Formula
C18H18N4O3
SMILES
CC(CC1=CC=CC=C1)N2C=C(ON2)NC(=O)N=C3C=CC(=O)C=C3
InChI
InChI=1S/C18H18N4O3/c1-13(11-14-5-3-2-4-6-14)22-12-17(25-21-22)20-18(24)19-15-7-9-16(23)10-8-15/h2-10,12-13,21H,11H2,1H3,(H,20,24)
InChIKey
KITIAKQQLWGTBF-UHFFFAOYSA-N
Compound name
1-(4-oxocyclohexa-2,5-dien-1-ylidene)-3-[3-(1-phenylpropan-2-yl)-2H-oxadiazol-5-yl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

338.13788 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.145156 179.7
[M+Na]+ 361.127098 183.9
[M-H]- 337.130604 187.1
[M+NH4]+ 356.171703 189.4
[M+K]+ 377.101038 180.7
[M+H-H2O]+ 321.135140 169.2
[M+HCOO]- 383.136081 199.6
[M+CH3COO]- 397.151731 212.1
[M+Na-2H]- 359.112546 181.5
[M]+ 338.13733142 177.2
[M]- 338.13842858 177.2
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