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]+ 277.100536 160.9
[M+Na]+ 299.082478 169.4
[M-H]- 275.085984 162.6
[M+NH4]+ 294.127083 175.8
[M+K]+ 315.056418 163.8
[M+H-H2O]+ 259.090520 154.3
[M+HCOO]- 321.091461 171.4
[M+CH3COO]- 335.107111 194.4
[M+Na-2H]- 297.067926 160.9
[M]+ 276.09271142 159.6
[M]- 276.09380858 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.