CID 112210

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

Structural Information

Molecular Formula
C34H34N2O3
SMILES
CCCCCCN(C)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/C34H34N2O3/c1-4-5-6-12-19-36(3)25-17-18-28-32(21-25)38-31-20-23(2)30(35-24-13-8-7-9-14-24)22-29(31)34(28)27-16-11-10-15-26(27)33(37)39-34/h7-11,13-18,20-22,35H,4-6,12,19H2,1-3H3
InChIKey
GXIGURDYXJAEFF-UHFFFAOYSA-N
Compound name
2'-anilino-6'-[hexyl(methyl)amino]-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

518.25696 Da
Monoisotopic Mass

8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 519.26424 232.0
[M+Na]+ 541.24618 238.1
[M-H]- 517.24968 244.7
[M+NH4]+ 536.29078 241.8
[M+K]+ 557.22012 233.6
[M+H-H2O]+ 501.25422 219.8
[M+HCOO]- 563.25516 248.0
[M+CH3COO]- 577.27081 239.3
[M+Na-2H]- 539.23163 233.4
[M]+ 518.25641 236.3
[M]- 518.25751 236.3
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.