CID 3032336

S-carbethoxythiamine hydrochloride

Structural Information

Molecular Formula
C15H22N4O4S
SMILES
CCOC(=O)S/C(=C(\C)/N(CC1=CN=C(N=C1N)C)C=O)/CCO
InChI
InChI=1S/C15H22N4O4S/c1-4-23-15(22)24-13(5-6-20)10(2)19(9-21)8-12-7-17-11(3)18-14(12)16/h7,9,20H,4-6,8H2,1-3H3,(H2,16,17,18)/b13-10+
InChIKey
QJHQLCJBJDBBGG-JLHYYAGUSA-N
Compound name
ethyl [(E)-2-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-5-hydroxypent-2-en-3-yl]sulfanylformate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

354.13617 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.14345 183.1
[M+Na]+ 377.12539 187.3
[M-H]- 353.12889 183.1
[M+NH4]+ 372.16999 192.8
[M+K]+ 393.09933 184.6
[M+H-H2O]+ 337.13343 174.2
[M+HCOO]- 399.13437 196.5
[M+CH3COO]- 413.15002 217.5
[M+Na-2H]- 375.11084 180.0
[M]+ 354.13562 187.3
[M]- 354.13672 187.3
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.