CID 71666

Carbothiamine

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
1
Annotation Hits

0
References

211
Patents

308.0943 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.10158 171.0
[M+Na]+ 331.08352 176.7
[M-H]- 307.08702 176.1
[M+NH4]+ 326.12812 181.8
[M+K]+ 347.05746 174.4
[M+H-H2O]+ 291.09156 161.8
[M+HCOO]- 353.09250 184.8
[M+CH3COO]- 367.10815 209.7
[M+Na-2H]- 329.06897 170.9
[M]+ 308.09375 170.7
[M]- 308.09485 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