CID 15592234

94100-20-6

Structural Information

Molecular Formula
C15H16N2O3S
SMILES
C1=CC=C(C=C1)C2=C(C(=O)NC(=S)N2)CCCCC(=O)O
InChI
InChI=1S/C15H16N2O3S/c18-12(19)9-5-4-8-11-13(10-6-2-1-3-7-10)16-15(21)17-14(11)20/h1-3,6-7H,4-5,8-9H2,(H,18,19)(H2,16,17,20,21)
InChIKey
AVKMAZQIJFECCS-UHFFFAOYSA-N
Compound name
5-(4-oxo-6-phenyl-2-sulfanylidene-1H-pyrimidin-5-yl)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

304.08817 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.095446 167.8
[M+Na]+ 327.077388 175.8
[M-H]- 303.080894 168.1
[M+NH4]+ 322.121993 178.5
[M+K]+ 343.051328 167.9
[M+H-H2O]+ 287.085430 160.0
[M+HCOO]- 349.086371 179.7
[M+CH3COO]- 363.102021 195.1
[M+Na-2H]- 325.062836 168.0
[M]+ 304.08762142 167.6
[M]- 304.08871858 167.6
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

patents stripe