CID 5098453

4'-amino-5'-nitrobenzo-15-crown-5

Structural Information

Molecular Formula
C14H20N2O7
SMILES
C1COCCOC2=C(C=C(C(=C2)N)[N+](=O)[O-])OCCOCCO1
InChI
InChI=1S/C14H20N2O7/c15-11-9-13-14(10-12(11)16(17)18)23-8-6-21-4-2-19-1-3-20-5-7-22-13/h9-10H,1-8,15H2
InChIKey
PSFJQUGCUJJHIS-UHFFFAOYSA-N
Compound name
18-nitro-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

151
Patents

328.12704 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.13432 173.3
[M+Na]+ 351.11626 175.3
[M-H]- 327.11976 178.2
[M+NH4]+ 346.16086 176.4
[M+K]+ 367.09020 176.0
[M+H-H2O]+ 311.12430 174.2
[M+HCOO]- 373.12524 186.4
[M+CH3COO]- 387.14089 195.6
[M+Na-2H]- 349.10171 181.5
[M]+ 328.12649 167.2
[M]- 328.12759 167.2
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