CID 801997

Methyl 4-({[(2-methylbenzoyl)amino]carbothioyl}amino)benzoate

Structural Information

Molecular Formula
C17H16N2O3S
SMILES
CC1=CC=CC=C1C(=O)NC(=S)NC2=CC=C(C=C2)C(=O)OC
InChI
InChI=1S/C17H16N2O3S/c1-11-5-3-4-6-14(11)15(20)19-17(23)18-13-9-7-12(8-10-13)16(21)22-2/h3-10H,1-2H3,(H2,18,19,20,23)
InChIKey
HMCUYRMRADRZNG-UHFFFAOYSA-N
Compound name
methyl 4-[(2-methylbenzoyl)carbamothioylamino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

328.08817 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.095446 176.4
[M+Na]+ 351.077388 181.7
[M-H]- 327.080894 183.0
[M+NH4]+ 346.121993 189.9
[M+K]+ 367.051328 177.5
[M+H-H2O]+ 311.085430 168.1
[M+HCOO]- 373.086371 194.6
[M+CH3COO]- 387.102021 210.8
[M+Na-2H]- 349.062836 176.5
[M]+ 328.08762142 178.0
[M]- 328.08871858 178.0
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.