CID 96756

Nsc88862

Structural Information

Molecular Formula
C24H26N6O2
SMILES
C1=CC2=C(C=CC(=C2O)CN(CCC#N)CCC#N)C(=C1CN(CCC#N)CCC#N)O
InChI
InChI=1S/C24H26N6O2/c25-9-1-13-29(14-2-10-26)17-19-5-7-22-21(23(19)31)8-6-20(24(22)32)18-30(15-3-11-27)16-4-12-28/h5-8,31-32H,1-4,13-18H2
InChIKey
HDRKOCPBVISWHT-UHFFFAOYSA-N
Compound name
3-[[6-[[bis(2-cyanoethyl)amino]methyl]-1,5-dihydroxynaphthalen-2-yl]methyl-(2-cyanoethyl)amino]propanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

430.21173 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.21901 175.1
[M+Na]+ 453.20095 179.2
[M-H]- 429.20445 178.1
[M+NH4]+ 448.24555 177.2
[M+K]+ 469.17489 176.3
[M+H-H2O]+ 413.20899 166.7
[M+HCOO]- 475.20993 175.9
[M+CH3COO]- 489.22558 255.0
[M+Na-2H]- 451.18640 171.4
[M]+ 430.21118 170.3
[M]- 430.21228 170.3
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.