CID 71666

Cycotiamine

Structural Information

Molecular Formula
C13H16N4O3S
SMILES
CC1=NC=C(C(=N1)N)CN(C=O)C(=C2CCOC(=O)S2)C
InChI
InChI=1S/C13H16N4O3S/c1-8(11-3-4-20-13(19)21-11)17(7-18)6-10-5-15-9(2)16-12(10)14/h5,7H,3-4,6H2,1-2H3,(H2,14,15,16)
InChIKey
LLJDJQYGZBQFIF-UHFFFAOYSA-N
Compound name
N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-[1-(2-oxo-1,3-oxathian-4-ylidene)ethyl]formamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

209
Patents

308.0943 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.101576 171.0
[M+Na]+ 331.083518 176.7
[M-H]- 307.087024 176.1
[M+NH4]+ 326.128123 181.8
[M+K]+ 347.057458 174.4
[M+H-H2O]+ 291.091560 161.8
[M+HCOO]- 353.092501 184.8
[M+CH3COO]- 367.108151 209.7
[M+Na-2H]- 329.068966 170.9
[M]+ 308.09375142 170.7
[M]- 308.09484858 170.7
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