CID 34051

Tolindate

Structural Information

Molecular Formula
C18H19NOS
SMILES
CC1=CC(=CC=C1)N(C)C(=S)OC2=CC3=C(CCC3)C=C2
InChI
InChI=1S/C18H19NOS/c1-13-5-3-8-16(11-13)19(2)18(21)20-17-10-9-14-6-4-7-15(14)12-17/h3,5,8-12H,4,6-7H2,1-2H3
InChIKey
ANJNOJFLVNXCHT-UHFFFAOYSA-N
Compound name
O-(2,3-dihydro-1H-inden-5-yl) N-methyl-N-(3-methylphenyl)carbamothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

2009
Patents

297.11874 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.126016 170.4
[M+Na]+ 320.107958 177.3
[M-H]- 296.111464 179.4
[M+NH4]+ 315.152563 189.6
[M+K]+ 336.081898 173.3
[M+H-H2O]+ 280.116000 163.4
[M+HCOO]- 342.116941 188.5
[M+CH3COO]- 356.132591 182.3
[M+Na-2H]- 318.093406 170.5
[M]+ 297.11819142 172.9
[M]- 297.11928858 172.9
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.