CID 92169693

Kilmicen

Structural Information

Molecular Formula
C20H21NOS
SMILES
CC1=CC(=CC=C1)N(C)C(=S)OC2=CC3=C(C=C2)[C@H]4CC[C@@H]3C4
InChI
InChI=1S/C20H21NOS/c1-13-4-3-5-16(10-13)21(2)20(23)22-17-8-9-18-14-6-7-15(11-14)19(18)12-17/h3-5,8-10,12,14-15H,6-7,11H2,1-2H3/t14-,15+/m0/s1
InChIKey
CANCCLAKQQHLNK-LSDHHAIUSA-N
Compound name
O-[[(1R,8S)-4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl]] N-methyl-N-(3-methylphenyl)carbamothioate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

30
References

3044
Patents

323.1344 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.14168 178.8
[M+Na]+ 346.12362 186.3
[M-H]- 322.12712 187.5
[M+NH4]+ 341.16822 200.6
[M+K]+ 362.09756 182.1
[M+H-H2O]+ 306.13166 173.4
[M+HCOO]- 368.13260 195.3
[M+CH3COO]- 382.14825 190.5
[M+Na-2H]- 344.10907 177.7
[M]+ 323.13385 183.0
[M]- 323.13495 183.0
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.