CID 92437

56527-64-1

Structural Information

Molecular Formula
C12H13N3O2S2
SMILES
C1CCN(C1)CC2=CSC(=N2)C3=CC=C(S3)[N+](=O)[O-]
InChI
InChI=1S/C12H13N3O2S2/c16-15(17)11-4-3-10(19-11)12-13-9(8-18-12)7-14-5-1-2-6-14/h3-4,8H,1-2,5-7H2
InChIKey
VYZMPMRBBAHVJS-UHFFFAOYSA-N
Compound name
2-(5-nitrothiophen-2-yl)-4-(pyrrolidin-1-ylmethyl)-1,3-thiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

295.04492 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.05220 159.3
[M+Na]+ 318.03414 170.0
[M+NH4]+ 313.07874 168.0
[M+K]+ 334.00808 168.0
[M-H]- 294.03764 164.5
[M+Na-2H]- 316.01959 165.2
[M]+ 295.04437 162.9
[M]- 295.04547 162.9
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.