CID 377152

Nsc658354

Structural Information

Molecular Formula
C18H18N4O3
SMILES
CCN1CCNC2=C3C=C(C=CC3=NC4=C(C=CC1=C24)[N+](=O)[O-])OC
InChI
InChI=1S/C18H18N4O3/c1-3-21-9-8-19-17-12-10-11(25-2)4-5-13(12)20-18-15(22(23)24)7-6-14(21)16(17)18/h4-7,10,19H,3,8-9H2,1-2H3
InChIKey
ZXGMRSBNUCIYJJ-UHFFFAOYSA-N
Compound name
6-ethyl-13-methoxy-2-nitro-6,9,17-triazatetracyclo[8.7.1.05,18.011,16]octadeca-1,3,5(18),10,12,14,16-heptaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

338.13788 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.14516 181.0
[M+Na]+ 361.12710 188.7
[M-H]- 337.13060 183.5
[M+NH4]+ 356.17170 192.1
[M+K]+ 377.10104 183.6
[M+H-H2O]+ 321.13514 175.9
[M+HCOO]- 383.13608 195.8
[M+CH3COO]- 397.15173 208.3
[M+Na-2H]- 359.11255 190.3
[M]+ 338.13733 179.4
[M]- 338.13843 179.4
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.