CID 5383239

101077-38-7

Structural Information

Molecular Formula
C13H16N4O
SMILES
C1CC2=C3C(=CC=C2)/C(=N/NC(=O)N)/CCN3C1
InChI
InChI=1S/C13H16N4O/c14-13(18)16-15-11-6-8-17-7-2-4-9-3-1-5-10(11)12(9)17/h1,3,5H,2,4,6-8H2,(H3,14,16,18)/b15-11+
InChIKey
UVGFNXHHNWNTKR-RVDMUPIBSA-N
Compound name
[(E)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-ylideneamino]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

244.13242 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.139696 151.2
[M+Na]+ 267.121638 155.6
[M-H]- 243.125144 154.2
[M+NH4]+ 262.166243 168.8
[M+K]+ 283.095578 152.4
[M+H-H2O]+ 227.129680 143.0
[M+HCOO]- 289.130621 170.6
[M+CH3COO]- 303.146271 161.7
[M+Na-2H]- 265.107086 158.6
[M]+ 244.13187142 145.6
[M]- 244.13296858 145.6
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.