CID 385600

Nsc676897

Structural Information

Molecular Formula
C18H16ClNO2
SMILES
CC(C)(C)C1=CC=C(C=C1)C2=NC3=C(C=C(C=C3)Cl)C(=O)O2
InChI
InChI=1S/C18H16ClNO2/c1-18(2,3)12-6-4-11(5-7-12)16-20-15-9-8-13(19)10-14(15)17(21)22-16/h4-10H,1-3H3
InChIKey
PSSWQSOFGQZCMD-UHFFFAOYSA-N
Compound name
2-(4-tert-butylphenyl)-6-chloro-3,1-benzoxazin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

313.08694 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.09422 172.3
[M+Na]+ 336.07616 183.9
[M-H]- 312.07966 180.0
[M+NH4]+ 331.12076 186.8
[M+K]+ 352.05010 178.8
[M+H-H2O]+ 296.08420 164.5
[M+HCOO]- 358.08514 187.1
[M+CH3COO]- 372.10079 205.8
[M+Na-2H]- 334.06161 179.3
[M]+ 313.08639 178.0
[M]- 313.08749 178.0
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.