CID 94880

Ska-31

Structural Information

Molecular Formula
C11H8N2S
SMILES
C1=CC=C2C(=C1)C=CC3=C2N=C(S3)N
InChI
InChI=1S/C11H8N2S/c12-11-13-10-8-4-2-1-3-7(8)5-6-9(10)14-11/h1-6H,(H2,12,13)
InChIKey
FECQXVPRUCCUIL-UHFFFAOYSA-N
Compound name
benzo[e][1,3]benzothiazol-2-amine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

33
References

180
Patents

200.04082 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.04810 136.9
[M+Na]+ 223.03004 149.3
[M-H]- 199.03354 142.0
[M+NH4]+ 218.07464 159.6
[M+K]+ 239.00398 144.1
[M+H-H2O]+ 183.03808 131.4
[M+HCOO]- 245.03902 157.1
[M+CH3COO]- 259.05467 151.6
[M+Na-2H]- 221.01549 144.1
[M]+ 200.04027 139.8
[M]- 200.04137 139.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe