CID 3032510

6505-98-2

Structural Information

Molecular Formula
C17H17FN4O2S2
SMILES
CN1C2=C(C(=S)N(C1=O)C)NC(=N2)SCCCC(=O)C3=CC=C(C=C3)F
InChI
InChI=1S/C17H17FN4O2S2/c1-21-14-13(15(25)22(2)17(21)24)19-16(20-14)26-9-3-4-12(23)10-5-7-11(18)8-6-10/h5-8H,3-4,9H2,1-2H3,(H,19,20)
InChIKey
BEBDNAPSDUYCHM-UHFFFAOYSA-N
Compound name
8-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-1,3-dimethyl-6-sulfanylidene-7H-purin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

136
Patents

392.0777 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.08498 185.9
[M+Na]+ 415.06692 199.3
[M-H]- 391.07042 187.2
[M+NH4]+ 410.11152 196.1
[M+K]+ 431.04086 189.8
[M+H-H2O]+ 375.07496 178.0
[M+HCOO]- 437.07590 193.2
[M+CH3COO]- 451.09155 195.3
[M+Na-2H]- 413.05237 183.1
[M]+ 392.07715 192.1
[M]- 392.07825 192.1
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