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
5
Annotation Hits

138
References

3501
Patents

331.0692 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.076476 172.3
[M+Na]+ 354.058418 177.4
[M-H]- 330.061924 179.0
[M+NH4]+ 349.103023 184.4
[M+K]+ 370.032358 172.4
[M+H-H2O]+ 314.066460 168.1
[M+HCOO]- 376.067401 196.2
[M+CH3COO]- 390.083051 200.5
[M+Na-2H]- 352.043866 177.0
[M]+ 331.06865142 175.6
[M]- 331.06974858 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

literature stripe

Patent stripe

patents stripe