CID 453721

3'-coohhept

Structural Information

Molecular Formula
C15H16N2O6S
SMILES
CC1=C(N(C(=O)NC1=O)COCCO)SC2=CC=CC(=C2)C(=O)O
InChI
InChI=1S/C15H16N2O6S/c1-9-12(19)16-15(22)17(8-23-6-5-18)13(9)24-11-4-2-3-10(7-11)14(20)21/h2-4,7,18H,5-6,8H2,1H3,(H,20,21)(H,16,19,22)
InChIKey
TTZDFDVLDMJITC-UHFFFAOYSA-N
Compound name
3-[3-(2-hydroxyethoxymethyl)-5-methyl-2,6-dioxopyrimidin-4-yl]sulfanylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

352.0729 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.08018 176.4
[M+Na]+ 375.06212 185.0
[M-H]- 351.06562 177.2
[M+NH4]+ 370.10672 185.2
[M+K]+ 391.03606 179.3
[M+H-H2O]+ 335.07016 168.1
[M+HCOO]- 397.07110 188.7
[M+CH3COO]- 411.08675 204.6
[M+Na-2H]- 373.04757 175.7
[M]+ 352.07235 181.1
[M]- 352.07345 181.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.