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 211.5
[M+Na]+ 453.26382 215.7
[M-H]- 429.26732 219.9
[M+NH4]+ 448.30842 220.2
[M+K]+ 469.23776 204.7
[M+H-H2O]+ 413.27186 205.0
[M+HCOO]- 475.27280 226.3
[M+CH3COO]- 489.28845 231.3
[M+Na-2H]- 451.24927 205.7
[M]+ 430.27405 209.5
[M]- 430.27515 209.5
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.