CID 76455

3055-84-3

Structural Information

Molecular Formula
C24H30N6O6
SMILES
C(COC1C(C(C(C(C1OCCC#N)OCCC#N)OCCC#N)OCCC#N)OCCC#N)C#N
InChI
InChI=1S/C24H30N6O6/c25-7-1-13-31-19-20(32-14-2-8-26)22(34-16-4-10-28)24(36-18-6-12-30)23(35-17-5-11-29)21(19)33-15-3-9-27/h19-24H,1-6,13-18H2
InChIKey
LMHMIJYIOJVNMJ-UHFFFAOYSA-N
Compound name
3-[2,3,4,5,6-pentakis(2-cyanoethoxy)cyclohexyl]oxypropanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

498.2227 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 499.22998 129.7
[M+Na]+ 521.21192 130.7
[M-H]- 497.21542 131.2
[M+NH4]+ 516.25652 130.2
[M+K]+ 537.18586 130.3
[M+H-H2O]+ 481.21996 128.3
[M+HCOO]- 543.22090 129.6
[M+CH3COO]- 557.23655 254.6
[M+Na-2H]- 519.19737 128.6
[M]+ 498.22215 128.9
[M]- 498.22325 128.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe