CID 3048853

Ro 2-2748

Structural Information

Molecular Formula
C16H17N2O4
SMILES
C[N+](C)(C)C1=CC(=CC=C1)OC(=O)C2=CC=CC=C2[N+](=O)[O-]
InChI
InChI=1S/C16H17N2O4/c1-18(2,3)12-7-6-8-13(11-12)22-16(19)14-9-4-5-10-15(14)17(20)21/h4-11H,1-3H3/q+1
InChIKey
YRCMBAMJADJVHU-UHFFFAOYSA-N
Compound name
trimethyl-[3-(2-nitrobenzoyl)oxyphenyl]azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

301.11884 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.12612 168.2
[M+Na]+ 324.10806 173.4
[M-H]- 300.11156 176.4
[M+NH4]+ 319.15266 182.1
[M+K]+ 340.08200 162.1
[M+H-H2O]+ 284.11610 167.4
[M+HCOO]- 346.11704 192.4
[M+CH3COO]- 360.13269 196.2
[M+Na-2H]- 322.09351 177.8
[M]+ 301.11829 167.5
[M]- 301.11939 167.5
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.