CID 3058853

Naphth(2',1':4,5)imidazo(2,1-b)thiazole, 5,6,6a,9,10,11a-hexahydro-, (z)-

Structural Information

Molecular Formula
C13H14N2S
SMILES
C1CC2=CC=CC=C2[C@H]3[C@@H]1N=C4N3CCS4
InChI
InChI=1S/C13H14N2S/c1-2-4-10-9(3-1)5-6-11-12(10)15-7-8-16-13(15)14-11/h1-4,11-12H,5-8H2/t11-,12+/m1/s1
InChIKey
VCUHMAHSHXOKPT-NEPJUHHUSA-N
Compound name
(1S,10R)-13-thia-11,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,11-tetraene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

230.08777 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.095046 149.2
[M+Na]+ 253.076988 158.9
[M-H]- 229.080494 153.1
[M+NH4]+ 248.121593 172.3
[M+K]+ 269.050928 154.6
[M+H-H2O]+ 213.085030 143.4
[M+HCOO]- 275.085971 162.3
[M+CH3COO]- 289.101621 161.7
[M+Na-2H]- 251.062436 151.2
[M]+ 230.08722142 149.2
[M]- 230.08831858 149.2
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

patents stripe