CID 9587920

61863-54-5

Structural Information

Molecular Formula
C17H20N4O
SMILES
CC1CCC2=C(N(C=C2C1)C3=CC=CC=C3)/C=N/NC(=O)N
InChI
InChI=1S/C17H20N4O/c1-12-7-8-15-13(9-12)11-21(14-5-3-2-4-6-14)16(15)10-19-20-17(18)22/h2-6,10-12H,7-9H2,1H3,(H3,18,20,22)/b19-10+
InChIKey
MPTOLEPVIFAAGP-VXLYETTFSA-N
Compound name
[(E)-(5-methyl-2-phenyl-4,5,6,7-tetrahydroisoindol-1-yl)methylideneamino]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

296.1637 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.170976 168.5
[M+Na]+ 319.152918 174.0
[M-H]- 295.156424 175.4
[M+NH4]+ 314.197523 184.7
[M+K]+ 335.126858 169.5
[M+H-H2O]+ 279.160960 159.6
[M+HCOO]- 341.161901 191.9
[M+CH3COO]- 355.177551 212.2
[M+Na-2H]- 317.138366 171.3
[M]+ 296.16315142 165.1
[M]- 296.16424858 165.1
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

No patent data available for this compound.