CID 3037212

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-KAMYIIQDSA-N
Compound name
N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-[(Z)-5-hydroxy-3-(prop-2-enyldisulfanyl)pent-2-en-2-yl]formamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

16
References

786
Patents

354.1184 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.125676 179.9
[M+Na]+ 377.107618 184.3
[M-H]- 353.111124 179.0
[M+NH4]+ 372.152223 189.8
[M+K]+ 393.081558 177.8
[M+H-H2O]+ 337.115660 171.3
[M+HCOO]- 399.116601 187.8
[M+CH3COO]- 413.132251 217.6
[M+Na-2H]- 375.093066 176.3
[M]+ 354.11785142 182.5
[M]- 354.11894858 182.5
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.