CID 4736789

6-(pyrrolidine-1-sulfonyl)-1,3-benzothiazol-2-amine

Structural Information

Molecular Formula
C11H13N3O2S2
SMILES
C1CCN(C1)S(=O)(=O)C2=CC3=C(C=C2)N=C(S3)N
InChI
InChI=1S/C11H13N3O2S2/c12-11-13-9-4-3-8(7-10(9)17-11)18(15,16)14-5-1-2-6-14/h3-4,7H,1-2,5-6H2,(H2,12,13)
InChIKey
KCOATLSYQAGZKY-UHFFFAOYSA-N
Compound name
6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

283.04492 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.05220 161.7
[M+Na]+ 306.03414 172.9
[M-H]- 282.03764 167.4
[M+NH4]+ 301.07874 180.4
[M+K]+ 322.00808 168.1
[M+H-H2O]+ 266.04218 156.7
[M+HCOO]- 328.04312 174.2
[M+CH3COO]- 342.05877 173.9
[M+Na-2H]- 304.01959 162.8
[M]+ 283.04437 164.1
[M]- 283.04547 164.1
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