CID 367993

Nsc638218

Structural Information

Molecular Formula
C17H14N6O3
SMILES
COC1=C(C=CC(=C1)NCC(C#N)C#N)N=NC2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C17H14N6O3/c1-26-17-8-14(20-11-12(9-18)10-19)4-7-16(17)22-21-13-2-5-15(6-3-13)23(24)25/h2-8,12,20H,11H2,1H3
InChIKey
HECQUXRJYSHQBR-UHFFFAOYSA-N
Compound name
2-[[3-methoxy-4-[(4-nitrophenyl)diazenyl]anilino]methyl]propanedinitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

350.11273 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.120006 194.5
[M+Na]+ 373.101948 200.9
[M-H]- 349.105454 199.0
[M+NH4]+ 368.146553 201.4
[M+K]+ 389.075888 194.7
[M+H-H2O]+ 333.109990 179.1
[M+HCOO]- 395.110931 209.4
[M+CH3COO]- 409.126581 238.6
[M+Na-2H]- 371.087396 195.1
[M]+ 350.11218142 185.9
[M]- 350.11327858 185.9
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.