CID 10450624

{3-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2,4-dioxo-3,4-dihydropyrimidin-1(2h)-yl}acetic acid

Structural Information

Molecular Formula
C14H10ClN3O4S
SMILES
C1=CC2=C(C=C1Cl)N=C(S2)CN3C(=O)C=CN(C3=O)CC(=O)O
InChI
InChI=1S/C14H10ClN3O4S/c15-8-1-2-10-9(5-8)16-11(23-10)6-18-12(19)3-4-17(14(18)22)7-13(20)21/h1-5H,6-7H2,(H,20,21)
InChIKey
RQWICELTTDJODO-UHFFFAOYSA-N
Compound name
2-[3-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2,4-dioxopyrimidin-1-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

3
Patents

351.00806 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.01534 173.5
[M+Na]+ 373.99728 187.2
[M-H]- 350.00078 178.0
[M+NH4]+ 369.04188 186.7
[M+K]+ 389.97122 180.5
[M+H-H2O]+ 334.00532 166.5
[M+HCOO]- 396.00626 185.1
[M+CH3COO]- 410.02191 185.2
[M+Na-2H]- 371.98273 174.8
[M]+ 351.00751 182.5
[M]- 351.00861 182.5
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

patents stripe