CID 9818919

No-aspirin

Structural Information

Molecular Formula
C16H13NO7
SMILES
CC(=O)OC1=CC=CC=C1C(=O)OC2=CC=C(C=C2)CO[N+](=O)[O-]
InChI
InChI=1S/C16H13NO7/c1-11(18)23-15-5-3-2-4-14(15)16(19)24-13-8-6-12(7-9-13)10-22-17(20)21/h2-9H,10H2,1H3
InChIKey
CTHNKWFUDCMLIQ-UHFFFAOYSA-N
Compound name
[4-(nitrooxymethyl)phenyl] 2-acetyloxybenzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

32
References

333
Patents

331.0692 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.07648 172.3
[M+Na]+ 354.05842 177.4
[M-H]- 330.06192 179.0
[M+NH4]+ 349.10302 184.4
[M+K]+ 370.03236 172.4
[M+H-H2O]+ 314.06646 168.1
[M+HCOO]- 376.06740 196.2
[M+CH3COO]- 390.08305 200.5
[M+Na-2H]- 352.04387 177.0
[M]+ 331.06865 175.6
[M]- 331.06975 175.6
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.