CID 715507

Methyl 4-[(pyrimidin-2-ylthio)methyl]benzoate

Structural Information

Molecular Formula
C13H12N2O2S
SMILES
COC(=O)C1=CC=C(C=C1)CSC2=NC=CC=N2
InChI
InChI=1S/C13H12N2O2S/c1-17-12(16)11-5-3-10(4-6-11)9-18-13-14-7-2-8-15-13/h2-8H,9H2,1H3
InChIKey
CFLODTCSGMYDQM-UHFFFAOYSA-N
Compound name
methyl 4-(pyrimidin-2-ylsulfanylmethyl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

10
Patents

260.06195 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.069226 156.4
[M+Na]+ 283.051168 164.7
[M-H]- 259.054674 160.6
[M+NH4]+ 278.095773 170.8
[M+K]+ 299.025108 160.6
[M+H-H2O]+ 243.059210 147.7
[M+HCOO]- 305.060151 173.1
[M+CH3COO]- 319.075801 192.6
[M+Na-2H]- 281.036616 160.2
[M]+ 260.06140142 160.0
[M]- 260.06249858 160.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe