CID 3001519

135813-26-2

Structural Information

Molecular Formula
C14H19NO3S
SMILES
CCOC(=O)C1=C(C=CC(=C1)NC(=S)OC(C)C)C
InChI
InChI=1S/C14H19NO3S/c1-5-17-13(16)12-8-11(7-6-10(12)4)15-14(19)18-9(2)3/h6-9H,5H2,1-4H3,(H,15,19)
InChIKey
WVKSUCAEFRSDDW-UHFFFAOYSA-N
Compound name
ethyl 2-methyl-5-(propan-2-yloxycarbothioylamino)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

281.10855 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.11583 165.2
[M+Na]+ 304.09777 171.0
[M-H]- 280.10127 168.7
[M+NH4]+ 299.14237 181.5
[M+K]+ 320.07171 168.6
[M+H-H2O]+ 264.10581 158.4
[M+HCOO]- 326.10675 181.6
[M+CH3COO]- 340.12240 202.3
[M+Na-2H]- 302.08322 163.4
[M]+ 281.10800 169.8
[M]- 281.10910 169.8
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

No patent data available for this compound.