CID 386339

Nsc678122

Structural Information

Molecular Formula
C21H18N4O4
SMILES
COC1=CC=C(C=C1)CN2C3=C(C=C(C=C3)[N+](=O)[O-])C(=N2)OCC4=CC=CC=N4
InChI
InChI=1S/C21H18N4O4/c1-28-18-8-5-15(6-9-18)13-24-20-10-7-17(25(26)27)12-19(20)21(23-24)29-14-16-4-2-3-11-22-16/h2-12H,13-14H2,1H3
InChIKey
GVAJNWZEAFSSRT-UHFFFAOYSA-N
Compound name
1-[(4-methoxyphenyl)methyl]-5-nitro-3-(pyridin-2-ylmethoxy)indazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

390.1328 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.14008 191.4
[M+Na]+ 413.12202 198.6
[M-H]- 389.12552 198.9
[M+NH4]+ 408.16662 199.7
[M+K]+ 429.09596 189.1
[M+H-H2O]+ 373.13006 183.6
[M+HCOO]- 435.13100 213.2
[M+CH3COO]- 449.14665 214.7
[M+Na-2H]- 411.10747 198.4
[M]+ 390.13225 194.7
[M]- 390.13335 194.7
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.