CID 5244914

1,3-diimino-5,6-bis(octyloxy)isoindoline

Structural Information

Molecular Formula
C24H39N3O2
SMILES
CCCCCCCCOC1=C(C=C2C(=C1)C(=NC2=N)N)OCCCCCCCC
InChI
InChI=1S/C24H39N3O2/c1-3-5-7-9-11-13-15-28-21-17-19-20(24(26)27-23(19)25)18-22(21)29-16-14-12-10-8-6-4-2/h17-18H,3-16H2,1-2H3,(H3,25,26,27)
InChIKey
BSEHMIIRKOOGMD-UHFFFAOYSA-N
Compound name
3-imino-5,6-dioctoxyisoindol-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

401.30423 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.31151 204.4
[M+Na]+ 424.29345 208.4
[M-H]- 400.29695 205.6
[M+NH4]+ 419.33805 216.7
[M+K]+ 440.26739 202.4
[M+H-H2O]+ 384.30149 195.2
[M+HCOO]- 446.30243 225.1
[M+CH3COO]- 460.31808 233.5
[M+Na-2H]- 422.27890 202.6
[M]+ 401.30368 210.8
[M]- 401.30478 210.8
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.