CID 9568050

Brn 0566061

Structural Information

Molecular Formula
C12H12N4O2S3
SMILES
C1CSCCN1/N=C/C2=CSC(=N2)C3=CC=C(S3)[N+](=O)[O-]
InChI
InChI=1S/C12H12N4O2S3/c17-16(18)11-2-1-10(21-11)12-14-9(8-20-12)7-13-15-3-5-19-6-4-15/h1-2,7-8H,3-6H2/b13-7+
InChIKey
UAPKWJMIKHIXBN-NTUHNPAUSA-N
Compound name
(E)-1-[2-(5-nitrothiophen-2-yl)-1,3-thiazol-4-yl]-N-thiomorpholin-4-ylmethanimine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

340.01224 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.01952 171.8
[M+Na]+ 363.00146 179.5
[M-H]- 339.00496 179.9
[M+NH4]+ 358.04606 186.2
[M+K]+ 378.97540 169.3
[M+H-H2O]+ 323.00950 169.0
[M+HCOO]- 385.01044 182.0
[M+CH3COO]- 399.02609 201.2
[M+Na-2H]- 360.98691 172.8
[M]+ 340.01169 169.1
[M]- 340.01279 169.1
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.