CID 353148

Nsc600444

Structural Information

Molecular Formula
C14H14N2O3
SMILES
CN1CCOC(=O)C(=C1C2=CC=C(C=C2)OC)C#N
InChI
InChI=1S/C14H14N2O3/c1-16-7-8-19-14(17)12(9-15)13(16)10-3-5-11(18-2)6-4-10/h3-6H,7-8H2,1-2H3
InChIKey
SZUSGLXHWVWQTD-UHFFFAOYSA-N
Compound name
5-(4-methoxyphenyl)-4-methyl-7-oxo-2,3-dihydro-1,4-oxazepine-6-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

258.10043 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.10771 152.0
[M+Na]+ 281.08965 160.7
[M-H]- 257.09315 157.7
[M+NH4]+ 276.13425 164.0
[M+K]+ 297.06359 162.5
[M+H-H2O]+ 241.09769 138.3
[M+HCOO]- 303.09863 168.1
[M+CH3COO]- 317.11428 207.7
[M+Na-2H]- 279.07510 155.5
[M]+ 258.09988 146.3
[M]- 258.10098 146.3
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.