CID 385599

Nsc676896

Structural Information

Molecular Formula
C18H16N2O4
SMILES
CC(C)(C)C1=CC=C(C=C1)C2=NC3=C(C=C(C=C3)[N+](=O)[O-])C(=O)O2
InChI
InChI=1S/C18H16N2O4/c1-18(2,3)12-6-4-11(5-7-12)16-19-15-9-8-13(20(22)23)10-14(15)17(21)24-16/h4-10H,1-3H3
InChIKey
UQSFEHLMJORMQA-UHFFFAOYSA-N
Compound name
2-(4-tert-butylphenyl)-6-nitro-3,1-benzoxazin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

17
Patents

324.111 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.118276 174.5
[M+Na]+ 347.100218 182.9
[M-H]- 323.103724 182.3
[M+NH4]+ 342.144823 186.3
[M+K]+ 363.074158 176.0
[M+H-H2O]+ 307.108260 170.1
[M+HCOO]- 369.109201 194.8
[M+CH3COO]- 383.124851 203.8
[M+Na-2H]- 345.085666 184.1
[M]+ 324.11045142 176.5
[M]- 324.11154858 176.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe