CID 3680108

Mls002694997

Structural Information

Molecular Formula
C16H12N2O5
SMILES
CCOC(=O)NC1=C(C=C2C3=CC=CC=C3C(=O)C2=C1)[N+](=O)[O-]
InChI
InChI=1S/C16H12N2O5/c1-2-23-16(20)17-13-7-12-11(8-14(13)18(21)22)9-5-3-4-6-10(9)15(12)19/h3-8H,2H2,1H3,(H,17,20)
InChIKey
PPVBRJYVSJADEO-UHFFFAOYSA-N
Compound name
ethyl N-(3-nitro-9-oxofluoren-2-yl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

312.07462 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.08190 166.7
[M+Na]+ 335.06384 174.1
[M-H]- 311.06734 172.7
[M+NH4]+ 330.10844 183.9
[M+K]+ 351.03778 166.9
[M+H-H2O]+ 295.07188 164.6
[M+HCOO]- 357.07282 190.9
[M+CH3COO]- 371.08847 202.2
[M+Na-2H]- 333.04929 173.4
[M]+ 312.07407 168.8
[M]- 312.07517 168.8
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

No patent data available for this compound.