CID 3076371

130921-59-4

Structural Information

Molecular Formula
C19H24N3OS2
SMILES
CC1=C(SC2=C1C(=O)N(C(=N2)SCC[N+](C)(C)C)C3=CC=CC=C3)C
InChI
InChI=1S/C19H24N3OS2/c1-13-14(2)25-17-16(13)18(23)21(15-9-7-6-8-10-15)19(20-17)24-12-11-22(3,4)5/h6-10H,11-12H2,1-5H3/q+1
InChIKey
QBOATLFANMCJHA-UHFFFAOYSA-N
Compound name
2-(5,6-dimethyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

374.13608 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.14336 184.4
[M+Na]+ 397.12530 195.8
[M-H]- 373.12880 191.9
[M+NH4]+ 392.16990 199.0
[M+K]+ 413.09924 183.5
[M+H-H2O]+ 357.13334 179.5
[M+HCOO]- 419.13428 196.9
[M+CH3COO]- 433.14993 215.2
[M+Na-2H]- 395.11075 187.9
[M]+ 374.13553 191.5
[M]- 374.13663 191.5
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.