CID 3003285

Methyl-4-(3-(benzoyl))thioureido salicylate

Structural Information

Molecular Formula
C16H14N2O4S
SMILES
COC(=O)C1=C(C=C(C=C1)NC(=S)NC(=O)C2=CC=CC=C2)O
InChI
InChI=1S/C16H14N2O4S/c1-22-15(21)12-8-7-11(9-13(12)19)17-16(23)18-14(20)10-5-3-2-4-6-10/h2-9,19H,1H3,(H2,17,18,20,23)
InChIKey
LFSKUHUSHFPNRG-UHFFFAOYSA-N
Compound name
methyl 4-(benzoylcarbamothioylamino)-2-hydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

330.0674 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.07468 174.9
[M+Na]+ 353.05662 179.8
[M-H]- 329.06012 180.1
[M+NH4]+ 348.10122 187.4
[M+K]+ 369.03056 175.7
[M+H-H2O]+ 313.06466 166.8
[M+HCOO]- 375.06560 192.1
[M+CH3COO]- 389.08125 207.8
[M+Na-2H]- 351.04207 175.3
[M]+ 330.06685 175.7
[M]- 330.06795 175.7
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.