CID 208153

Brn 1333568

Structural Information

Molecular Formula
C26H29NO3S
SMILES
CN(C)CCCC1(C2=CC=CC=C2SC3=C1C=C(C=C3)OCC4=CC=C(C=C4)OC)O
InChI
InChI=1S/C26H29NO3S/c1-27(2)16-6-15-26(28)22-7-4-5-8-24(22)31-25-14-13-21(17-23(25)26)30-18-19-9-11-20(29-3)12-10-19/h4-5,7-14,17,28H,6,15-16,18H2,1-3H3
InChIKey
KOXOZUVNFWDTGU-UHFFFAOYSA-N
Compound name
9-[3-(dimethylamino)propyl]-2-[(4-methoxyphenyl)methoxy]thioxanthen-9-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

435.18683 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 436.19411 204.3
[M+Na]+ 458.17605 210.0
[M-H]- 434.17955 211.4
[M+NH4]+ 453.22065 217.7
[M+K]+ 474.14999 204.9
[M+H-H2O]+ 418.18409 194.5
[M+HCOO]- 480.18503 217.8
[M+CH3COO]- 494.20068 212.6
[M+Na-2H]- 456.16150 207.5
[M]+ 435.18628 210.4
[M]- 435.18738 210.4
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.