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

2
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

literature stripe

Patent stripe

patents stripe