CID 135463278

Nsc696806

Structural Information

Molecular Formula
C16H23ClN4OS
SMILES
CC(C1=NC2=C(C3CCCCCCCN3C(=S)N2C)C(=O)N1)Cl
InChI
InChI=1S/C16H23ClN4OS/c1-10(17)13-18-14-12(15(22)19-13)11-8-6-4-3-5-7-9-21(11)16(23)20(14)2/h10-11H,3-9H2,1-2H3,(H,18,19,22)
InChIKey
HVJFNAIUICKENS-UHFFFAOYSA-N
Compound name
5-(1-chloroethyl)-8-methyl-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

354.1281 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.13538 202.0
[M+Na]+ 377.11732 200.5
[M-H]- 353.12082 200.6
[M+NH4]+ 372.16192 200.7
[M+K]+ 393.09126 199.7
[M+H-H2O]+ 337.12536 192.1
[M+HCOO]- 399.12630 201.3
[M+CH3COO]- 413.14195 201.7
[M+Na-2H]- 375.10277 202.4
[M]+ 354.12755 200.9
[M]- 354.12865 200.9
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.