CID 119032

Nitroaspirin

Structural Information

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

2D Structure

compound 2d structure
4
Annotation Hits

138
References

5360
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 170.7
[M+Na]+ 354.05842 183.3
[M+NH4]+ 349.10302 176.0
[M+K]+ 370.03236 181.3
[M-H]- 330.06192 173.8
[M+Na-2H]- 352.04387 177.1
[M]+ 331.06865 173.0
[M]- 331.06975 173.0
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

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