CID 112211

3-(ethylhexylamino)-6-methyl-7-anilinofluoran

Structural Information

Molecular Formula
C35H36N2O3
SMILES
CCCCCCN(CC)C1=CC2=C(C=C1)C3(C4=CC=CC=C4C(=O)O3)C5=C(O2)C=C(C(=C5)NC6=CC=CC=C6)C
InChI
InChI=1S/C35H36N2O3/c1-4-6-7-13-20-37(5-2)26-18-19-29-33(22-26)39-32-21-24(3)31(36-25-14-9-8-10-15-25)23-30(32)35(29)28-17-12-11-16-27(28)34(38)40-35/h8-12,14-19,21-23,36H,4-7,13,20H2,1-3H3
InChIKey
RYSOWSAJXSTJPE-UHFFFAOYSA-N
Compound name
2'-anilino-6'-[ethyl(hexyl)amino]-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

532.2726 Da
Monoisotopic Mass

8.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 533.27988 236.4
[M+Na]+ 555.26182 242.0
[M-H]- 531.26532 248.9
[M+NH4]+ 550.30642 245.6
[M+K]+ 571.23576 237.3
[M+H-H2O]+ 515.26986 223.9
[M+HCOO]- 577.27080 252.0
[M+CH3COO]- 591.28645 243.2
[M+Na-2H]- 553.24727 237.3
[M]+ 532.27205 240.9
[M]- 532.27315 240.9
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.