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]+ 355.143446 183.1
[M+Na]+ 377.125388 187.3
[M-H]- 353.128894 183.1
[M+NH4]+ 372.169993 192.8
[M+K]+ 393.099328 184.6
[M+H-H2O]+ 337.133430 174.2
[M+HCOO]- 399.134371 196.5
[M+CH3COO]- 413.150021 217.5
[M+Na-2H]- 375.110836 180.0
[M]+ 354.13562142 187.3
[M]- 354.13671858 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.