CID 135484730

Nsc696804

Structural Information

Molecular Formula
C15H22N4OS
SMILES
CC1=NC2=C(C3CCCCCCCN3C(=S)N2C)C(=O)N1
InChI
InChI=1S/C15H22N4OS/c1-10-16-13-12(14(20)17-10)11-8-6-4-3-5-7-9-19(11)15(21)18(13)2/h11H,3-9H2,1-2H3,(H,16,17,20)
InChIKey
OUNUTOFDMCBLFL-UHFFFAOYSA-N
Compound name
5,8-dimethyl-9-sulfanylidene-4,6,8,10-tetrazatricyclo[8.7.0.02,7]heptadeca-2(7),5-dien-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

306.15143 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.15871 200.1
[M+Na]+ 329.14065 198.7
[M-H]- 305.14415 198.7
[M+NH4]+ 324.18525 198.9
[M+K]+ 345.11459 197.9
[M+H-H2O]+ 289.14869 190.2
[M+HCOO]- 351.14963 199.5
[M+CH3COO]- 365.16528 200.0
[M+Na-2H]- 327.12610 200.7
[M]+ 306.15088 199.0
[M]- 306.15198 199.0
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.