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 166.4
[M+Na]+ 318.03414 175.3
[M-H]- 294.03764 175.4
[M+NH4]+ 313.07874 184.6
[M+K]+ 334.00808 167.9
[M+H-H2O]+ 278.04218 164.6
[M+HCOO]- 340.04312 182.3
[M+CH3COO]- 354.05877 190.8
[M+Na-2H]- 316.01959 164.8
[M]+ 295.04437 166.9
[M]- 295.04547 166.9
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

patents stripe