CID 3003571

Methyl 3-(carbamothioylamino)-4-hydroxy-benzoate

Structural Information

Molecular Formula
C9H10N2O3S
SMILES
COC(=O)C1=CC(=C(C=C1)O)NC(=S)N
InChI
InChI=1S/C9H10N2O3S/c1-14-8(13)5-2-3-7(12)6(4-5)11-9(10)15/h2-4,12H,1H3,(H3,10,11,15)
InChIKey
XHDFHDGEPYVIHV-UHFFFAOYSA-N
Compound name
methyl 3-(carbamothioylamino)-4-hydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

226.04121 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.04849 147.4
[M+Na]+ 249.03043 154.1
[M-H]- 225.03393 149.5
[M+NH4]+ 244.07503 164.4
[M+K]+ 265.00437 151.0
[M+H-H2O]+ 209.03847 141.0
[M+HCOO]- 271.03941 165.2
[M+CH3COO]- 285.05506 189.2
[M+Na-2H]- 247.01588 148.0
[M]+ 226.04066 147.1
[M]- 226.04176 147.1
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