CID 12358373

Allithiamine

Structural Information

Molecular Formula
C15H22N4O2S2
SMILES
CC1=NC=C(C(=N1)N)CN(C=O)/C(=C(\CCO)/SSCC=C)/C
InChI
InChI=1S/C15H22N4O2S2/c1-4-7-22-23-14(5-6-20)11(2)19(10-21)9-13-8-17-12(3)18-15(13)16/h4,8,10,20H,1,5-7,9H2,2-3H3,(H2,16,17,18)/b14-11+
InChIKey
WNCAVNGLACHSRZ-SDNWHVSQSA-N
Compound name
N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-[(E)-5-hydroxy-3-(prop-2-enyldisulfanyl)pent-2-en-2-yl]formamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

16
References

2
Patents

354.1184 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.12568 181.0
[M+Na]+ 377.10762 187.7
[M+NH4]+ 372.15222 185.4
[M+K]+ 393.08156 179.9
[M-H]- 353.11112 180.7
[M+Na-2H]- 375.09307 182.3
[M]+ 354.11785 182.3
[M]- 354.11895 182.3
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