CID 3001005

Nsc372061

Structural Information

Molecular Formula
C18H22N4S2
SMILES
C1CCC2=C(CC1)NC(=S)N=C2C3=NC(=S)NC4=C3CCCCC4
InChI
InChI=1S/C18H22N4S2/c23-17-19-13-9-5-1-3-7-11(13)15(21-17)16-12-8-4-2-6-10-14(12)20-18(24)22-16/h1-10H2,(H,19,21,23)(H,20,22,24)
InChIKey
QCOORSZJBBZLLS-UHFFFAOYSA-N
Compound name
4-(2-sulfanylidene-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-yl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

358.1286 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.13588 191.7
[M+Na]+ 381.11782 198.4
[M-H]- 357.12132 193.9
[M+NH4]+ 376.16242 199.1
[M+K]+ 397.09176 194.7
[M+H-H2O]+ 341.12586 183.7
[M+HCOO]- 403.12680 192.0
[M+CH3COO]- 417.14245 196.4
[M+Na-2H]- 379.10327 189.9
[M]+ 358.12805 182.4
[M]- 358.12915 182.4
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.