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]+ 239.157656 160.4
[M+Na]+ 261.139598 165.8
[M-H]- 237.143104 165.3
[M+NH4]+ 256.184203 186.8
[M+K]+ 277.113538 164.1
[M+H-H2O]+ 221.147640 156.7
[M+HCOO]- 283.148581 176.0
[M+CH3COO]- 297.164231 172.1
[M+Na-2H]- 259.125046 157.7
[M]+ 238.14983142 160.1
[M]- 238.15092858 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.