CID 793656

5579-43-1

Structural Information

Molecular Formula
C13H20N2S
SMILES
C1CCC2(CC1)C3=C(CCCC3)NC(=S)N2
InChI
InChI=1S/C13H20N2S/c16-12-14-11-7-3-2-6-10(11)13(15-12)8-4-1-5-9-13/h1-9H2,(H2,14,15,16)
InChIKey
BNFUEZMEJGCGKN-UHFFFAOYSA-N
Compound name
spiro[1,3,5,6,7,8-hexahydroquinazoline-4,1'-cyclohexane]-2-thione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

8
References

0
Patents

236.13472 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.141996 153.4
[M+Na]+ 259.123938 157.2
[M-H]- 235.127444 152.4
[M+NH4]+ 254.168543 170.4
[M+K]+ 275.097878 151.1
[M+H-H2O]+ 219.131980 146.2
[M+HCOO]- 281.132921 157.5
[M+CH3COO]- 295.148571 161.4
[M+Na-2H]- 257.109386 155.6
[M]+ 236.13417142 141.7
[M]- 236.13526858 141.7
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

No patent data available for this compound.