CID 208178

2-(4-methylbenzyloxy)-9-(3-dimethylaminopropylidene)thioxanthene fumarate hemihydrate

Structural Information

Molecular Formula
C26H29NOS
SMILES
CC1=CC=C(C=C1)COC2=CC3=C(C=C2)SC4=CC=CC=C4C3CCCN(C)C
InChI
InChI=1S/C26H29NOS/c1-19-10-12-20(13-11-19)18-28-21-14-15-26-24(17-21)22(8-6-16-27(2)3)23-7-4-5-9-25(23)29-26/h4-5,7,9-15,17,22H,6,8,16,18H2,1-3H3
InChIKey
KGKORZUTOQZWOE-UHFFFAOYSA-N
Compound name
N,N-dimethyl-3-[2-[(4-methylphenyl)methoxy]-9H-thioxanthen-9-yl]propan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

403.197 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.20428 197.9
[M+Na]+ 426.18622 203.6
[M-H]- 402.18972 206.2
[M+NH4]+ 421.23082 211.6
[M+K]+ 442.16016 197.4
[M+H-H2O]+ 386.19426 188.0
[M+HCOO]- 448.19520 212.6
[M+CH3COO]- 462.21085 206.9
[M+Na-2H]- 424.17167 199.6
[M]+ 403.19645 202.5
[M]- 403.19755 202.5
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.