CID 3034781

Benzoic acid, 4-(3,4-dihydro-4,4,6-trimethyl-2-thioxo-1(2h)-pyrimidinyl)-

Structural Information

Molecular Formula
C14H16N2O2S
SMILES
CC1=CC(NC(=S)N1C2=CC=C(C=C2)C(=O)O)(C)C
InChI
InChI=1S/C14H16N2O2S/c1-9-8-14(2,3)15-13(19)16(9)11-6-4-10(5-7-11)12(17)18/h4-8H,1-3H3,(H,15,19)(H,17,18)
InChIKey
ZYEUCFNXDKQSOD-UHFFFAOYSA-N
Compound name
4-(4,6,6-trimethyl-2-sulfanylidene-1H-pyrimidin-3-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

276.09326 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.10054 160.9
[M+Na]+ 299.08248 169.4
[M-H]- 275.08598 162.6
[M+NH4]+ 294.12708 175.8
[M+K]+ 315.05642 163.8
[M+H-H2O]+ 259.09052 154.3
[M+HCOO]- 321.09146 171.4
[M+CH3COO]- 335.10711 194.4
[M+Na-2H]- 297.06793 160.9
[M]+ 276.09271 159.6
[M]- 276.09381 159.6
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

No patent data available for this compound.