CID 4639385

8-quinolyl n-(2-methoxy-4-nitrophenyl)carbamate

Structural Information

Molecular Formula
C17H13N3O5
SMILES
COC1=C(C=CC(=C1)[N+](=O)[O-])NC(=O)OC2=CC=CC3=C2N=CC=C3
InChI
InChI=1S/C17H13N3O5/c1-24-15-10-12(20(22)23)7-8-13(15)19-17(21)25-14-6-2-4-11-5-3-9-18-16(11)14/h2-10H,1H3,(H,19,21)
InChIKey
GFUJEHGJYKJHEG-UHFFFAOYSA-N
Compound name
quinolin-8-yl N-(2-methoxy-4-nitrophenyl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

339.0855 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.09278 173.4
[M+Na]+ 362.07472 179.1
[M-H]- 338.07822 179.8
[M+NH4]+ 357.11932 184.6
[M+K]+ 378.04866 172.1
[M+H-H2O]+ 322.08276 168.0
[M+HCOO]- 384.08370 196.6
[M+CH3COO]- 398.09935 206.1
[M+Na-2H]- 360.06017 182.1
[M]+ 339.08495 174.3
[M]- 339.08605 174.3
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

patents stripe