CID 3053534

Brn 1400138

Structural Information

Molecular Formula
C19H22N2O4
SMILES
COC1=C(C=C2C(OCCC2=C1)CNC(=O)NC3=CC=CC=C3)OC
InChI
InChI=1S/C19H22N2O4/c1-23-16-10-13-8-9-25-18(15(13)11-17(16)24-2)12-20-19(22)21-14-6-4-3-5-7-14/h3-7,10-11,18H,8-9,12H2,1-2H3,(H2,20,21,22)
InChIKey
ZNYKIWRNHGWZTA-UHFFFAOYSA-N
Compound name
1-[(6,7-dimethoxy-3,4-dihydro-1H-isochromen-1-yl)methyl]-3-phenylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

342.15796 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.165236 179.8
[M+Na]+ 365.147178 184.4
[M-H]- 341.150684 187.3
[M+NH4]+ 360.191783 192.0
[M+K]+ 381.121118 182.6
[M+H-H2O]+ 325.155220 170.5
[M+HCOO]- 387.156161 200.4
[M+CH3COO]- 401.171811 216.4
[M+Na-2H]- 363.132626 184.9
[M]+ 342.15741142 181.1
[M]- 342.15850858 181.1
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.