CID 436351

Thymol violet

Structural Information

Molecular Formula
C29H36NO2
SMILES
CC1=C(C(=C(C=C1)C(C)C)C(=C2C=CC(=[N+](C)C)C=C2)C3=C(C=CC(=C3O)C)C(C)C)O
InChI
InChI=1S/C29H35NO2/c1-17(2)23-15-9-19(5)28(31)26(23)25(21-11-13-22(14-12-21)30(7)8)27-24(18(3)4)16-10-20(6)29(27)32/h9-18H,1-8H3,(H,31,32)/p+1
InChIKey
FMTSPPBXSAUNGG-UHFFFAOYSA-O
Compound name
[4-[bis(2-hydroxy-3-methyl-6-propan-2-ylphenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

430.2746 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.28188 211.0
[M+Na]+ 453.26382 226.3
[M+NH4]+ 448.30842 218.3
[M+K]+ 469.23776 219.5
[M-H]- 429.26732 218.9
[M+Na-2H]- 451.24927 218.0
[M]+ 430.27405 215.8
[M]- 430.27515 215.8
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.