CID 3071295

Brn 4562339

Structural Information

Molecular Formula
C17H14N2O5
SMILES
COC(=O)CC1=CC=C(C=C1)C2=NC3=C(C=CC(=C3)[N+](=O)[O-])OC2
InChI
InChI=1S/C17H14N2O5/c1-23-17(20)8-11-2-4-12(5-3-11)15-10-24-16-7-6-13(19(21)22)9-14(16)18-15/h2-7,9H,8,10H2,1H3
InChIKey
KDYHPRRSLXBRNF-UHFFFAOYSA-N
Compound name
methyl 2-[4-(6-nitro-2H-1,4-benzoxazin-3-yl)phenyl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

326.09027 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.09755 173.0
[M+Na]+ 349.07949 179.0
[M-H]- 325.08299 179.8
[M+NH4]+ 344.12409 183.8
[M+K]+ 365.05343 172.9
[M+H-H2O]+ 309.08753 167.9
[M+HCOO]- 371.08847 193.0
[M+CH3COO]- 385.10412 202.5
[M+Na-2H]- 347.06494 180.6
[M]+ 326.08972 174.0
[M]- 326.09082 174.0
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.