CID 9568049

Brn 0562901

Structural Information

Molecular Formula
C13H14N4O2S2
SMILES
C1CCN(CC1)/N=C/C2=CSC(=N2)C3=CC=C(S3)[N+](=O)[O-]
InChI
InChI=1S/C13H14N4O2S2/c18-17(19)12-5-4-11(21-12)13-15-10(9-20-13)8-14-16-6-2-1-3-7-16/h4-5,8-9H,1-3,6-7H2/b14-8+
InChIKey
AUPXNTKSQROOGH-RIYZIHGNSA-N
Compound name
(E)-1-[2-(5-nitrothiophen-2-yl)-1,3-thiazol-4-yl]-N-piperidin-1-ylmethanimine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

322.05582 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.06310 170.1
[M+Na]+ 345.04504 177.1
[M-H]- 321.04854 179.0
[M+NH4]+ 340.08964 185.3
[M+K]+ 361.01898 168.3
[M+H-H2O]+ 305.05308 166.5
[M+HCOO]- 367.05402 185.7
[M+CH3COO]- 381.06967 198.9
[M+Na-2H]- 343.03049 171.1
[M]+ 322.05527 168.5
[M]- 322.05637 168.5
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.