CID 3023552

94108-13-1

Structural Information

Molecular Formula
C11H13NO4S
SMILES
CN(C)C(=S)OC1=CC(=C(C=C1)C(=O)OC)O
InChI
InChI=1S/C11H13NO4S/c1-12(2)11(17)16-7-4-5-8(9(13)6-7)10(14)15-3/h4-6,13H,1-3H3
InChIKey
HUUAMQCGSPKFSI-UHFFFAOYSA-N
Compound name
methyl 4-(dimethylcarbamothioyloxy)-2-hydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

255.05653 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.063806 154.8
[M+Na]+ 278.045748 161.7
[M-H]- 254.049254 158.9
[M+NH4]+ 273.090353 172.1
[M+K]+ 294.019688 160.6
[M+H-H2O]+ 238.053790 148.3
[M+HCOO]- 300.054731 172.4
[M+CH3COO]- 314.070381 195.5
[M+Na-2H]- 276.031196 154.6
[M]+ 255.05598142 159.8
[M]- 255.05707858 159.8
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.