CID 726316

Methyl 3-thioureidobenzoate

Structural Information

Molecular Formula
C9H10N2O2S
SMILES
COC(=O)C1=CC(=CC=C1)NC(=S)N
InChI
InChI=1S/C9H10N2O2S/c1-13-8(12)6-3-2-4-7(5-6)11-9(10)14/h2-5H,1H3,(H3,10,11,14)
InChIKey
KEAKBCHDLHTKKT-UHFFFAOYSA-N
Compound name
methyl 3-(carbamothioylamino)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

79
Patents

210.0463 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.05358 144.4
[M+Na]+ 233.03552 151.0
[M-H]- 209.03902 147.7
[M+NH4]+ 228.08012 162.7
[M+K]+ 249.00946 148.1
[M+H-H2O]+ 193.04356 137.8
[M+HCOO]- 255.04450 163.6
[M+CH3COO]- 269.06015 188.2
[M+Na-2H]- 231.02097 146.1
[M]+ 210.04575 144.2
[M]- 210.04685 144.2
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