CID 364067

Nsc629706

Structural Information

Molecular Formula
C12H16N2S2
SMILES
CCN(CC)CSC1=NC2=CC=CC=C2S1
InChI
InChI=1S/C12H16N2S2/c1-3-14(4-2)9-15-12-13-10-7-5-6-8-11(10)16-12/h5-8H,3-4,9H2,1-2H3
InChIKey
AHPUCDXYYPKNAF-UHFFFAOYSA-N
Compound name
N-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-ethylethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

252.07549 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.08277 152.5
[M+Na]+ 275.06471 162.3
[M-H]- 251.06821 157.3
[M+NH4]+ 270.10931 172.9
[M+K]+ 291.03865 158.1
[M+H-H2O]+ 235.07275 146.1
[M+HCOO]- 297.07369 167.6
[M+CH3COO]- 311.08934 165.4
[M+Na-2H]- 273.05016 154.7
[M]+ 252.07494 159.3
[M]- 252.07604 159.3
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.