CID 189799

6-amino-2-n-pentylthiobenzothiazole

Structural Information

Molecular Formula
C12H16N2S2
SMILES
CCCCCSC1=NC2=C(S1)C=C(C=C2)N
InChI
InChI=1S/C12H16N2S2/c1-2-3-4-7-15-12-14-10-6-5-9(13)8-11(10)16-12/h5-6,8H,2-4,7,13H2,1H3
InChIKey
LOMPLISLGNPRKZ-UHFFFAOYSA-N
Compound name
2-pentylsulfanyl-1,3-benzothiazol-6-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

11
References

30
Patents

252.07549 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.08277 151.3
[M+Na]+ 275.06471 161.9
[M-H]- 251.06821 154.4
[M+NH4]+ 270.10931 171.1
[M+K]+ 291.03865 155.7
[M+H-H2O]+ 235.07275 145.5
[M+HCOO]- 297.07369 165.4
[M+CH3COO]- 311.08934 163.8
[M+Na-2H]- 273.05016 152.7
[M]+ 252.07494 156.3
[M]- 252.07604 156.3
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