CID 3034781

68072-55-9

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 163.3
[M+Na]+ 299.08248 175.7
[M+NH4]+ 294.12708 171.4
[M+K]+ 315.05642 166.3
[M-H]- 275.08598 165.0
[M+Na-2H]- 297.06793 169.8
[M]+ 276.09271 166.1
[M]- 276.09381 166.1
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.