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]+ 305.09545 167.8
[M+Na]+ 327.07739 175.8
[M-H]- 303.08089 168.1
[M+NH4]+ 322.12199 178.5
[M+K]+ 343.05133 167.9
[M+H-H2O]+ 287.08543 160.0
[M+HCOO]- 349.08637 179.7
[M+CH3COO]- 363.10202 195.1
[M+Na-2H]- 325.06284 168.0
[M]+ 304.08762 167.6
[M]- 304.08872 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