CID 3073856

1,3-bis(isobutylthioethyl)-6-methyluracil

Structural Information

Molecular Formula
C17H30N2O2S2
SMILES
CC1=CC(=O)N(C(=O)N1CCSCC(C)C)CCSCC(C)C
InChI
InChI=1S/C17H30N2O2S2/c1-13(2)11-22-8-6-18-15(5)10-16(20)19(17(18)21)7-9-23-12-14(3)4/h10,13-14H,6-9,11-12H2,1-5H3
InChIKey
FFSIDOQAXLVUTD-UHFFFAOYSA-N
Compound name
6-methyl-1,3-bis[2-(2-methylpropylsulfanyl)ethyl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

358.17487 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.182146 180.0
[M+Na]+ 381.164088 187.0
[M-H]- 357.167594 180.3
[M+NH4]+ 376.208693 191.7
[M+K]+ 397.138028 181.0
[M+H-H2O]+ 341.172130 172.2
[M+HCOO]- 403.173071 186.9
[M+CH3COO]- 417.188721 217.2
[M+Na-2H]- 379.149536 174.5
[M]+ 358.17432142 188.2
[M]- 358.17541858 188.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe