CID 3058730

Cis-5,6,6a,8,9,11a-hexahydronaphth(1',2':4,5)imidazo(2,1-b)thiazole

Structural Information

Molecular Formula
C13H14N2S
SMILES
C1CC=C2C(C1)CCC3=C2N=C4N3C=CS4
InChI
InChI=1S/C13H14N2S/c1-2-4-10-9(3-1)5-6-11-12(10)14-13-15(11)7-8-16-13/h4,7-9H,1-3,5-6H2
InChIKey
DIXMNRFCQHQODK-UHFFFAOYSA-N
Compound name
14-thia-11,16-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,12,15-tetraene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

230.08777 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.09505 148.4
[M+Na]+ 253.07699 159.1
[M-H]- 229.08049 152.7
[M+NH4]+ 248.12159 171.6
[M+K]+ 269.05093 154.6
[M+H-H2O]+ 213.08503 142.6
[M+HCOO]- 275.08597 162.9
[M+CH3COO]- 289.10162 161.4
[M+Na-2H]- 251.06244 151.3
[M]+ 230.08722 149.8
[M]- 230.08832 149.8
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.