CID 207480

Thiazole, 4-diethylaminomethyl-2-(5-nitro-2-thienyl)-, monohydrochloride

Structural Information

Molecular Formula
C12H15N3O2S2
SMILES
CCN(CC)CC1=CSC(=N1)C2=CC=C(S2)[N+](=O)[O-]
InChI
InChI=1S/C12H15N3O2S2/c1-3-14(4-2)7-9-8-18-12(13-9)10-5-6-11(19-10)15(16)17/h5-6,8H,3-4,7H2,1-2H3
InChIKey
QJJPTHRMPXFOSL-UHFFFAOYSA-N
Compound name
N-ethyl-N-[[2-(5-nitrothiophen-2-yl)-1,3-thiazol-4-yl]methyl]ethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

297.06058 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.067856 166.3
[M+Na]+ 320.049798 174.4
[M-H]- 296.053304 174.1
[M+NH4]+ 315.094403 184.2
[M+K]+ 336.023738 166.8
[M+H-H2O]+ 280.057840 163.5
[M+HCOO]- 342.058781 184.4
[M+CH3COO]- 356.074431 198.8
[M+Na-2H]- 318.035246 166.8
[M]+ 297.06003142 170.3
[M]- 297.06112858 170.3
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.