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

1999
Patents

297.11874 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.12602 170.4
[M+Na]+ 320.10796 177.3
[M-H]- 296.11146 179.4
[M+NH4]+ 315.15256 189.6
[M+K]+ 336.08190 173.3
[M+H-H2O]+ 280.11600 163.4
[M+HCOO]- 342.11694 188.5
[M+CH3COO]- 356.13259 182.3
[M+Na-2H]- 318.09341 170.5
[M]+ 297.11819 172.9
[M]- 297.11929 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.