CID 6918635

Chembl194372

Structural Information

Molecular Formula
C19H23N3O5
SMILES
CN[C@@H](CCOC1=CC=C(C=C1)[N+](=O)[O-])C2=CC=C(C=C2)OC(=O)N(C)C
InChI
InChI=1S/C19H23N3O5/c1-20-18(12-13-26-16-10-6-15(7-11-16)22(24)25)14-4-8-17(9-5-14)27-19(23)21(2)3/h4-11,18,20H,12-13H2,1-3H3/t18-/m0/s1
InChIKey
BGGBDKDNDXWHQP-SFHVURJKSA-N
Compound name
[4-[(1S)-1-(methylamino)-3-(4-nitrophenoxy)propyl]phenyl] N,N-dimethylcarbamate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

7
References

32
Patents

373.16376 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.17104 186.7
[M+Na]+ 396.15298 197.2
[M+NH4]+ 391.19758 192.1
[M+K]+ 412.12692 194.7
[M-H]- 372.15648 191.6
[M+Na-2H]- 394.13843 192.8
[M]+ 373.16321 189.2
[M]- 373.16431 189.2
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