CID 3038299

Brn 0455310

Structural Information

Molecular Formula
C18H22N6O2
SMILES
C1=CC=NC(=C1)CCNC(=O)N/C=C/NC(=O)NCCC2=CC=CC=N2
InChI
InChI=1S/C18H22N6O2/c25-17(21-11-7-15-5-1-3-9-19-15)23-13-14-24-18(26)22-12-8-16-6-2-4-10-20-16/h1-6,9-10,13-14H,7-8,11-12H2,(H2,21,23,25)(H2,22,24,26)/b14-13+
InChIKey
DEERCSYBVDFLEY-BUHFOSPRSA-N
Compound name
1-(2-pyridin-2-ylethyl)-3-[(E)-2-(2-pyridin-2-ylethylcarbamoylamino)ethenyl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

354.18042 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.18770 181.9
[M+Na]+ 377.16964 183.6
[M-H]- 353.17314 184.8
[M+NH4]+ 372.21424 189.9
[M+K]+ 393.14358 179.0
[M+H-H2O]+ 337.17768 170.5
[M+HCOO]- 399.17862 205.5
[M+CH3COO]- 413.19427 220.0
[M+Na-2H]- 375.15509 188.3
[M]+ 354.17987 179.6
[M]- 354.18097 179.6
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.