CID 614949

Methyl 2-[(2-aminophenyl)sulfanyl]benzoate

Structural Information

Molecular Formula
C14H13NO2S
SMILES
COC(=O)C1=CC=CC=C1SC2=CC=CC=C2N
InChI
InChI=1S/C14H13NO2S/c1-17-14(16)10-6-2-4-8-12(10)18-13-9-5-3-7-11(13)15/h2-9H,15H2,1H3
InChIKey
QXBFUIGOTAJIBQ-UHFFFAOYSA-N
Compound name
methyl 2-(2-aminophenyl)sulfanylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

31
Patents

259.0667 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.073976 157.0
[M+Na]+ 282.055918 164.7
[M-H]- 258.059424 163.6
[M+NH4]+ 277.100523 173.8
[M+K]+ 298.029858 160.3
[M+H-H2O]+ 242.063960 149.6
[M+HCOO]- 304.064901 176.2
[M+CH3COO]- 318.080551 195.7
[M+Na-2H]- 280.041366 159.0
[M]+ 259.06615142 158.8
[M]- 259.06724858 158.8
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