CID 381563

Nsc668352

Structural Information

Molecular Formula
C11H14ClN3OS
SMILES
CC1=NC2(CCCCC2)N(C(=O)C1SC#N)Cl
InChI
InChI=1S/C11H14ClN3OS/c1-8-9(17-7-13)10(16)15(12)11(14-8)5-3-2-4-6-11/h9H,2-6H2,1H3
InChIKey
ZLRSAEBHZRFXLB-UHFFFAOYSA-N
Compound name
(5-chloro-2-methyl-4-oxo-1,5-diazaspiro[5.5]undec-1-en-3-yl) thiocyanate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

271.0546 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.06188 155.7
[M+Na]+ 294.04382 166.4
[M-H]- 270.04732 158.2
[M+NH4]+ 289.08842 171.7
[M+K]+ 310.01776 160.3
[M+H-H2O]+ 254.05186 143.4
[M+HCOO]- 316.05280 160.0
[M+CH3COO]- 330.06845 165.4
[M+Na-2H]- 292.02927 157.3
[M]+ 271.05405 150.0
[M]- 271.05515 150.0
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.