CID 3045422

Tetrahydrothiamin monophosphate

Structural Information

Molecular Formula
C12H21N4O4PS
SMILES
CC1C(SCN1CC2=CN=C(N=C2N)C)CCOP(=O)(O)O
InChI
InChI=1S/C12H21N4O4PS/c1-8-11(3-4-20-21(17,18)19)22-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,8,11H,3-4,6-7H2,1-2H3,(H2,13,14,15)(H2,17,18,19)
InChIKey
JACGOYDLTZHGRT-UHFFFAOYSA-N
Compound name
2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazolidin-5-yl]ethyl dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

348.1021 Da
Monoisotopic Mass

-2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.10938 176.6
[M+Na]+ 371.09132 182.6
[M-H]- 347.09482 175.4
[M+NH4]+ 366.13592 186.9
[M+K]+ 387.06526 179.1
[M+H-H2O]+ 331.09936 166.5
[M+HCOO]- 393.10030 192.6
[M+CH3COO]- 407.11595 207.9
[M+Na-2H]- 369.07677 172.4
[M]+ 348.10155 177.7
[M]- 348.10265 177.7
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

No patent data available for this compound.