CID 3075415

180301-45-5

Structural Information

Molecular Formula
C15H23N5O2S2
SMILES
CCN(CC)C(=S)SCCCN1C(=O)C2=C(N=CN2C)N(C1=O)C
InChI
InChI=1S/C15H23N5O2S2/c1-5-19(6-2)15(23)24-9-7-8-20-13(21)11-12(16-10-17(11)3)18(4)14(20)22/h10H,5-9H2,1-4H3
InChIKey
IMUGRQWAPATDDH-UHFFFAOYSA-N
Compound name
3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl N,N-diethylcarbamodithioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

369.1293 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.13658 188.7
[M+Na]+ 392.11852 199.5
[M+NH4]+ 387.16312 193.6
[M+K]+ 408.09246 191.9
[M-H]- 368.12202 188.3
[M+Na-2H]- 390.10397 189.8
[M]+ 369.12875 190.8
[M]- 369.12985 190.8
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.