CID 2818515

Oprea1_058798

Structural Information

Molecular Formula
C12H16N4S3
SMILES
C1C2N(C(S1)CS2)NC(=S)NCCC3=CC=CC=N3
InChI
InChI=1S/C12H16N4S3/c17-12(14-6-4-9-3-1-2-5-13-9)15-16-10-7-18-11(16)8-19-10/h1-3,5,10-11H,4,6-8H2,(H2,14,15,17)
InChIKey
XPXDSENBLIPMNM-UHFFFAOYSA-N
Compound name
1-(2,5-dithia-7-azabicyclo[2.2.1]heptan-7-yl)-3-(2-pyridin-2-ylethyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

312.0537 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.060976 161.7
[M+Na]+ 335.042918 169.5
[M-H]- 311.046424 164.1
[M+NH4]+ 330.087523 179.5
[M+K]+ 351.016858 163.7
[M+H-H2O]+ 295.050960 157.1
[M+HCOO]- 357.051901 166.9
[M+CH3COO]- 371.067551 171.4
[M+Na-2H]- 333.028366 162.5
[M]+ 312.05315142 161.6
[M]- 312.05424858 161.6
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

No patent data available for this compound.