CID 3085808

Exo-5-(3,3-dimethyl-2-thioureido)tetrahydro-endo-dicyclopentadiene

Structural Information

Molecular Formula
C13H22N2S
SMILES
CN(C)C(=S)N[C@@H]1C[C@H]2C[C@@H]1[C@H]3[C@@H]2CCC3
InChI
InChI=1S/C13H22N2S/c1-15(2)13(16)14-12-7-8-6-11(12)10-5-3-4-9(8)10/h8-12H,3-7H2,1-2H3,(H,14,16)/t8-,9-,10-,11-,12-/m1/s1
InChIKey
HNKLSLNEIRIASJ-LZQZFOIKSA-N
Compound name
1,1-dimethyl-3-[(1R,2R,6R,7R,8R)-8-tricyclo[5.2.1.02,6]decanyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

238.15038 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.15766 160.4
[M+Na]+ 261.13960 165.8
[M-H]- 237.14310 165.3
[M+NH4]+ 256.18420 186.8
[M+K]+ 277.11354 164.1
[M+H-H2O]+ 221.14764 156.7
[M+HCOO]- 283.14858 176.0
[M+CH3COO]- 297.16423 172.1
[M+Na-2H]- 259.12505 157.7
[M]+ 238.14983 160.1
[M]- 238.15093 160.1
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.