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]+ 351.12001 194.5
[M+Na]+ 373.10195 200.9
[M-H]- 349.10545 199.0
[M+NH4]+ 368.14655 201.4
[M+K]+ 389.07589 194.7
[M+H-H2O]+ 333.10999 179.1
[M+HCOO]- 395.11093 209.4
[M+CH3COO]- 409.12658 238.6
[M+Na-2H]- 371.08740 195.1
[M]+ 350.11218 185.9
[M]- 350.11328 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.