CID 133307

2-carbamoylphenyl thiamine monophosphate

Structural Information

Molecular Formula
C19H23N5O5PS
SMILES
CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)(O)OC3=CC=CC=C3C(=O)N
InChI
InChI=1S/C19H22N5O5PS/c1-12-17(31-11-24(12)10-14-9-22-13(2)23-18(14)20)7-8-28-30(26,27)29-16-6-4-3-5-15(16)19(21)25/h3-6,9,11H,7-8,10H2,1-2H3,(H4-,20,21,22,23,25,26,27)/p+1
InChIKey
JTTYDVWHOKNXER-UHFFFAOYSA-O
Compound name
2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl (2-carbamoylphenyl) hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

464.11575 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.12303 201.5
[M+Na]+ 487.10497 206.4
[M-H]- 463.10847 205.4
[M+NH4]+ 482.14957 206.1
[M+K]+ 503.07891 196.7
[M+H-H2O]+ 447.11301 191.8
[M+HCOO]- 509.11395 220.0
[M+CH3COO]- 523.12960 226.9
[M+Na-2H]- 485.09042 201.3
[M]+ 464.11520 203.5
[M]- 464.11630 203.5
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.