CID 386342

Nsc678125

Structural Information

Molecular Formula
C16H15N3O4
SMILES
COC1=CC=CC=C1CN2C3=C(C=C(C=C3)[N+](=O)[O-])C(=N2)OC
InChI
InChI=1S/C16H15N3O4/c1-22-15-6-4-3-5-11(15)10-18-14-8-7-12(19(20)21)9-13(14)16(17-18)23-2/h3-9H,10H2,1-2H3
InChIKey
YXSOAIBTQVDWGA-UHFFFAOYSA-N
Compound name
3-methoxy-1-[(2-methoxyphenyl)methyl]-5-nitroindazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

313.10626 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.11354 170.2
[M+Na]+ 336.09548 179.3
[M-H]- 312.09898 176.5
[M+NH4]+ 331.14008 184.1
[M+K]+ 352.06942 171.5
[M+H-H2O]+ 296.10352 165.5
[M+HCOO]- 358.10446 194.4
[M+CH3COO]- 372.12011 200.9
[M+Na-2H]- 334.08093 177.6
[M]+ 313.10571 174.6
[M]- 313.10681 174.6
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.