CID 9589077

Brn 4833989

Structural Information

Molecular Formula
C25H28N6O6
SMILES
CCCCCOC1=C(C=C(C=C1)/C(=N\N=C\C2=NC=CN2CC3=CC(=C(C=C3)OC)[N+](=O)[O-])/C)[N+](=O)[O-]
InChI
InChI=1S/C25H28N6O6/c1-4-5-6-13-37-24-10-8-20(15-22(24)31(34)35)18(2)28-27-16-25-26-11-12-29(25)17-19-7-9-23(36-3)21(14-19)30(32)33/h7-12,14-16H,4-6,13,17H2,1-3H3/b27-16+,28-18-
InChIKey
CIDKFCFCAFQACN-IJMGCVROSA-N
Compound name
(E)-N-[(E)-[1-[(4-methoxy-3-nitrophenyl)methyl]imidazol-2-yl]methylideneamino]-1-(3-nitro-4-pentoxyphenyl)ethanimine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

508.20703 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 509.21431 224.7
[M+Na]+ 531.19625 225.4
[M-H]- 507.19975 233.8
[M+NH4]+ 526.24085 227.9
[M+K]+ 547.17019 213.8
[M+H-H2O]+ 491.20429 220.2
[M+HCOO]- 553.20523 249.4
[M+CH3COO]- 567.22088 240.2
[M+Na-2H]- 529.18170 229.2
[M]+ 508.20648 226.6
[M]- 508.20758 226.6
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.