CID 6448974

(e)-8-(3,4-dimethoxystyryl)-1,3-dipropyl-2-thioxanthine

Structural Information

Molecular Formula
C21H26N4O3S
SMILES
CCCN1C2=C(C(=O)N(C1=S)CCC)NC(=N2)/C=C/C3=CC(=C(C=C3)OC)OC
InChI
InChI=1S/C21H26N4O3S/c1-5-11-24-19-18(20(26)25(12-6-2)21(24)29)22-17(23-19)10-8-14-7-9-15(27-3)16(13-14)28-4/h7-10,13H,5-6,11-12H2,1-4H3,(H,22,23)/b10-8+
InChIKey
UBTCNLGIOUVSQV-CSKARUKUSA-N
Compound name
8-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-dipropyl-2-sulfanylidene-7H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

414.17258 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.17986 201.6
[M+Na]+ 437.16180 213.9
[M-H]- 413.16530 204.2
[M+NH4]+ 432.20640 210.7
[M+K]+ 453.13574 205.3
[M+H-H2O]+ 397.16984 192.6
[M+HCOO]- 459.17078 214.8
[M+CH3COO]- 473.18643 223.8
[M+Na-2H]- 435.14725 198.9
[M]+ 414.17203 211.2
[M]- 414.17313 211.2
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

patents stripe