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]+ 231.095046 148.4
[M+Na]+ 253.076988 159.1
[M-H]- 229.080494 152.7
[M+NH4]+ 248.121593 171.6
[M+K]+ 269.050928 154.6
[M+H-H2O]+ 213.085030 142.6
[M+HCOO]- 275.085971 162.9
[M+CH3COO]- 289.101621 161.4
[M+Na-2H]- 251.062436 151.3
[M]+ 230.08722142 149.8
[M]- 230.08831858 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.