CID 730719

Mls000807220

Structural Information

Molecular Formula
C12H16N2O2S
SMILES
CC(C)NC(=S)NC1=CC=CC(=C1)C(=O)OC
InChI
InChI=1S/C12H16N2O2S/c1-8(2)13-12(17)14-10-6-4-5-9(7-10)11(15)16-3/h4-8H,1-3H3,(H2,13,14,17)
InChIKey
DMPXUOPHMLMOKS-UHFFFAOYSA-N
Compound name
methyl 3-(propan-2-ylcarbamothioylamino)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

0
Patents

252.09325 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.100526 158.0
[M+Na]+ 275.082468 163.0
[M-H]- 251.085974 161.4
[M+NH4]+ 270.127073 174.9
[M+K]+ 291.056408 160.4
[M+H-H2O]+ 235.090510 150.9
[M+HCOO]- 297.091451 175.8
[M+CH3COO]- 311.107101 198.0
[M+Na-2H]- 273.067916 158.1
[M]+ 252.09270142 159.2
[M]- 252.09379858 159.2
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.