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
2
Annotation Hits

30
References

2829
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 175.1
[M+Na]+ 346.12362 186.4
[M+NH4]+ 341.16822 185.8
[M+K]+ 362.09756 180.0
[M-H]- 322.12712 180.1
[M+Na-2H]- 344.10907 179.5
[M]+ 323.13385 178.7
[M]- 323.13495 178.7
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

patents stripe