CID 7228

95-29-4

Structural Information

Molecular Formula
C13H18N2S2
SMILES
CC(C)N(C(C)C)SC1=NC2=CC=CC=C2S1
InChI
InChI=1S/C13H18N2S2/c1-9(2)15(10(3)4)17-13-14-11-7-5-6-8-12(11)16-13/h5-10H,1-4H3
InChIKey
ILSQBBRAYMWZLQ-UHFFFAOYSA-N
Compound name
N-(1,3-benzothiazol-2-ylsulfanyl)-N-propan-2-ylpropan-2-amine
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

2
References

3300
Patents

266.09116 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.09844 157.9
[M+Na]+ 289.08038 166.4
[M-H]- 265.08388 162.7
[M+NH4]+ 284.12498 177.6
[M+K]+ 305.05432 163.0
[M+H-H2O]+ 249.08842 151.6
[M+HCOO]- 311.08936 170.4
[M+CH3COO]- 325.10501 202.4
[M+Na-2H]- 287.06583 157.9
[M]+ 266.09061 164.0
[M]- 266.09171 164.0
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.