CID 4067375

3,6-dioctyloxy-1,2-benzenedicarbonitrile

Structural Information

Molecular Formula
C24H36N2O2
SMILES
CCCCCCCCOC1=C(C(=C(C=C1)OCCCCCCCC)C#N)C#N
InChI
InChI=1S/C24H36N2O2/c1-3-5-7-9-11-13-17-27-23-15-16-24(22(20-26)21(23)19-25)28-18-14-12-10-8-6-4-2/h15-16H,3-14,17-18H2,1-2H3
InChIKey
GKGPSCRTAALNMD-UHFFFAOYSA-N
Compound name
3,6-dioctoxybenzene-1,2-dicarbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

384.27768 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.28496 185.2
[M+Na]+ 407.26690 192.4
[M-H]- 383.27040 187.6
[M+NH4]+ 402.31150 193.5
[M+K]+ 423.24084 187.4
[M+H-H2O]+ 367.27494 168.9
[M+HCOO]- 429.27588 195.9
[M+CH3COO]- 443.29153 242.8
[M+Na-2H]- 405.25235 183.5
[M]+ 384.27713 183.1
[M]- 384.27823 183.1
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

No patent data available for this compound.